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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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/student-08d3aa0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-08d3aa0f/inputs/seq.fa: 1 curr_seq: _GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGUGGGCGCUGUCAUGAUGUUCGUUGGC 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.............................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -115.393714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393714 (E_RNA) where: Base-Base interactions energy: -3.980 where: short stacking energy: -3.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -196.487886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.487886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.487886 (E_RNA) where: Base-Base interactions energy: -93.187 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.053 local terms energy: -103.247634 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -181.537686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.537686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.537686 (E_RNA) where: Base-Base interactions energy: -81.769 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.028 local terms energy: -99.741362 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -165.744614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.744614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.744614 (E_RNA) where: Base-Base interactions energy: -74.529 where: short stacking energy: -74.520 Base-Backbone interact. energy: 0.613 local terms energy: -91.828198 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -18.774 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -161.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.050407 (E_RNA) where: Base-Base interactions energy: -73.388 where: short stacking energy: -73.388 Base-Backbone interact. energy: -0.092 local terms energy: -87.570867 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -14.778 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -149.493014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.493014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.493014 (E_RNA) where: Base-Base interactions energy: -66.542 where: short stacking energy: -65.827 Base-Backbone interact. energy: -0.075 local terms energy: -82.876018 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -158.951622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.951622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.951622 (E_RNA) where: Base-Base interactions energy: -68.905 where: short stacking energy: -68.905 Base-Backbone interact. energy: -0.009 local terms energy: -90.037825 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -118.487284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.487284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.487284 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -38.342 Base-Backbone interact. energy: 0.054 local terms energy: -74.839509 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -5.283 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -121.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.160123 (E_RNA) where: Base-Base interactions energy: -41.768 where: short stacking energy: -41.768 Base-Backbone interact. energy: 0.026 local terms energy: -79.418077 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -4.798 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: 2 Temperature: 1.300000 Total energy: -119.640716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.640716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.640716 (E_RNA) where: Base-Base interactions energy: -19.665 where: short stacking energy: -19.665 Base-Backbone interact. energy: -0.000 local terms energy: -99.975386 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -121.531955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.531955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.531955 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -54.162 Base-Backbone interact. energy: 0.395 local terms energy: -54.994090 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -180.395108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.395108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.395108 (E_RNA) where: Base-Base interactions energy: -90.067 where: short stacking energy: -78.003 Base-Backbone interact. energy: 0.325 local terms energy: -90.653259 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -17.099 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -185.316554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.316554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.316554 (E_RNA) where: Base-Base interactions energy: -89.944 where: short stacking energy: -79.368 Base-Backbone interact. energy: 2.558 local terms energy: -97.930614 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -191.960725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.960725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.960725 (E_RNA) where: Base-Base interactions energy: -108.126 where: short stacking energy: -64.419 Base-Backbone interact. energy: -1.408 local terms energy: -82.426864 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -232.694693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.694693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.694693 (E_RNA) where: Base-Base interactions energy: -141.075 where: short stacking energy: -81.889 Base-Backbone interact. energy: -2.693 local terms energy: -88.926630 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -152.939211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.939211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.939211 (E_RNA) where: Base-Base interactions energy: -77.273 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.265 local terms energy: -75.401391 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -9.417 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -141.073484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.073484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.073484 (E_RNA) where: Base-Base interactions energy: -72.377 where: short stacking energy: -53.857 Base-Backbone interact. energy: -0.159 local terms energy: -68.537104 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -143.549272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.549272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.549272 (E_RNA) where: Base-Base interactions energy: -62.096 where: short stacking energy: -45.597 Base-Backbone interact. energy: -0.371 local terms energy: -81.082295 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -14.576 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -118.540608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.540608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.540608 (E_RNA) where: Base-Base interactions energy: -55.472 where: short stacking energy: -48.472 Base-Backbone interact. energy: 1.182 local terms energy: -64.250614 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -6.508 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -125.471484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.471484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.471484 (E_RNA) where: Base-Base interactions energy: -63.260 where: short stacking energy: -40.690 Base-Backbone interact. energy: -0.509 local terms energy: -61.702472 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -98.318198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.318198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.318198 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -39.230 Base-Backbone interact. energy: 2.699 local terms energy: -61.103446 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -217.049755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.049755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.049755 (E_RNA) where: Base-Base interactions energy: -124.228 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.126 local terms energy: -92.695202 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -202.268662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.268662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.268662 (E_RNA) where: Base-Base interactions energy: -108.172 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.347 local terms energy: -93.749565 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -18.247 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -231.020209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.020209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.020209 (E_RNA) where: Base-Base interactions energy: -145.411 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.950 local terms energy: -84.659148 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -161.298270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.298270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.298270 (E_RNA) where: Base-Base interactions energy: -76.430 where: short stacking energy: -55.192 Base-Backbone interact. energy: -0.079 local terms energy: -84.789354 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -14.136 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: 4 Temperature: 1.100000 Total energy: -153.188497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.188497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.188497 (E_RNA) where: Base-Base interactions energy: -69.405 where: short stacking energy: -46.714 Base-Backbone interact. energy: -0.126 local terms energy: -83.658248 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -125.036178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.036178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.036178 (E_RNA) where: Base-Base interactions energy: -47.659 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.158 local terms energy: -77.218933 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -121.916711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916711 (E_RNA) where: Base-Base interactions energy: -48.318 where: short stacking energy: -37.258 Base-Backbone interact. energy: -1.097 local terms energy: -72.502196 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -115.297992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.297992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.297992 (E_RNA) where: Base-Base interactions energy: -45.907 where: short stacking energy: -45.907 Base-Backbone interact. energy: -0.409 local terms energy: -68.981695 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -114.343068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.343068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.343068 (E_RNA) where: Base-Base interactions energy: -49.559 where: short stacking energy: -39.674 Base-Backbone interact. energy: -0.259 local terms energy: -64.525785 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -9.695 flat angles P-C4'-P energy: -14.283 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -131.423175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.423175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.423175 (E_RNA) where: Base-Base interactions energy: -62.911 where: short stacking energy: -48.103 Base-Backbone interact. energy: -0.171 local terms energy: -68.341428 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -219.114502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.114502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.114502 (E_RNA) where: Base-Base interactions energy: -116.976 where: short stacking energy: -80.029 Base-Backbone interact. energy: -1.267 local terms energy: -100.871059 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -17.656 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -259.494572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494572 (E_RNA) where: Base-Base interactions energy: -163.429 where: short stacking energy: -87.604 Base-Backbone interact. energy: 1.082 local terms energy: -97.147630 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -20.015 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -238.558631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.558631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.558631 (E_RNA) where: Base-Base interactions energy: -154.375 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.420 local terms energy: -83.763954 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -216.612627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.612627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.612627 (E_RNA) where: Base-Base interactions energy: -127.161 where: short stacking energy: -73.959 Base-Backbone interact. energy: 2.192 local terms energy: -91.642993 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -146.517210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.517210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.517210 (E_RNA) where: Base-Base interactions energy: -66.513 where: short stacking energy: -35.117 Base-Backbone interact. energy: -2.573 local terms energy: -77.430801 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -139.943609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.943609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.943609 (E_RNA) where: Base-Base interactions energy: -73.342 where: short stacking energy: -54.589 Base-Backbone interact. energy: -0.278 local terms energy: -66.323077 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -128.918644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.918644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.918644 (E_RNA) where: Base-Base interactions energy: -60.704 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.337 local terms energy: -67.878049 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: 3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -122.996784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.996784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.996784 (E_RNA) where: Base-Base interactions energy: -46.142 where: short stacking energy: -46.760 Base-Backbone interact. energy: -0.163 local terms energy: -76.691622 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -10.339 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -106.186399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.186399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.186399 (E_RNA) where: Base-Base interactions energy: -44.689 where: short stacking energy: -27.187 Base-Backbone interact. energy: -0.142 local terms energy: -61.354852 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -7.385 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -114.409529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.409529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.409529 (E_RNA) where: Base-Base interactions energy: -49.734 where: short stacking energy: -42.602 Base-Backbone interact. energy: -1.684 local terms energy: -62.991645 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -276.943038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.943038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.943038 (E_RNA) where: Base-Base interactions energy: -185.783 where: short stacking energy: -85.378 Base-Backbone interact. energy: -0.226 local terms energy: -90.934316 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -16.347 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -210.741178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.741178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.741178 (E_RNA) where: Base-Base interactions energy: -116.222 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.309 local terms energy: -94.210616 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -242.624018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.624018 (E_RNA) where: Base-Base interactions energy: -151.901 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.546 local terms energy: -90.177390 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -16.925 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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -225.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.589018 (E_RNA) where: Base-Base interactions energy: -141.585 where: short stacking energy: -75.089 Base-Backbone interact. energy: 0.253 local terms energy: -84.256981 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -11.304 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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -180.055039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.055039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.055039 (E_RNA) where: Base-Base interactions energy: -99.549 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.459 local terms energy: -80.047329 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -15.965 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -134.410366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.410366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.410366 (E_RNA) where: Base-Base interactions energy: -57.109 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.060 local terms energy: -77.241133 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -131.725343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.725343 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.404 local terms energy: -81.224827 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -125.344207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.344207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.344207 (E_RNA) where: Base-Base interactions energy: -48.391 where: short stacking energy: -43.178 Base-Backbone interact. energy: 0.282 local terms energy: -77.234972 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -120.058373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.058373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.058373 (E_RNA) where: Base-Base interactions energy: -52.749 where: short stacking energy: -42.807 Base-Backbone interact. energy: -0.628 local terms energy: -66.680389 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -116.239097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.239097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.239097 (E_RNA) where: Base-Base interactions energy: -50.995 where: short stacking energy: -44.989 Base-Backbone interact. energy: -0.576 local terms energy: -64.667671 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -9.994 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -273.065960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.065960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.065960 (E_RNA) where: Base-Base interactions energy: -177.168 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.944 local terms energy: -94.954250 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -254.523580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.523580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.523580 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.179 local terms energy: -101.634888 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -248.697816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.697816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.697816 (E_RNA) where: Base-Base interactions energy: -148.803 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.577 local terms energy: -99.317149 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -198.305548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.305548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.305548 (E_RNA) where: Base-Base interactions energy: -111.665 where: short stacking energy: -51.639 Base-Backbone interact. energy: -0.400 local terms energy: -86.240276 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -136.772009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.772009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.772009 (E_RNA) where: Base-Base interactions energy: -59.876 where: short stacking energy: -48.056 Base-Backbone interact. energy: -0.683 local terms energy: -76.212471 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -14.943 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: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -190.044409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.044409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.044409 (E_RNA) where: Base-Base interactions energy: -101.759 where: short stacking energy: -52.467 Base-Backbone interact. energy: -0.606 local terms energy: -87.679385 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -15.649 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: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -138.057749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.057749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.057749 (E_RNA) where: Base-Base interactions energy: -62.762 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.010 local terms energy: -75.285585 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -10.282 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: 7 Temperature: 1.250000 Total energy: -133.779248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.779248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.779248 (E_RNA) where: Base-Base interactions energy: -49.336 where: short stacking energy: -37.162 Base-Backbone interact. energy: -1.367 local terms energy: -83.076296 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -105.949981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.949981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.949981 (E_RNA) where: Base-Base interactions energy: -49.905 where: short stacking energy: -24.298 Base-Backbone interact. energy: 0.123 local terms energy: -56.167661 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: 5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -111.065976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.065976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.065976 (E_RNA) where: Base-Base interactions energy: -44.871 where: short stacking energy: -24.294 Base-Backbone interact. energy: -0.574 local terms energy: -65.620872 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -12.541 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -260.408859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.408859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.408859 (E_RNA) where: Base-Base interactions energy: -164.699 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.138 local terms energy: -95.571718 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -290.147261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.147261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.147261 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -83.643 Base-Backbone interact. energy: -0.282 local terms energy: -99.350605 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -23.876 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -246.095659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.095659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.095659 (E_RNA) where: Base-Base interactions energy: -145.565 where: short stacking energy: -76.600 Base-Backbone interact. energy: 0.030 local terms energy: -100.560929 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -229.979375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.979375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.979375 (E_RNA) where: Base-Base interactions energy: -149.215 where: short stacking energy: -69.431 Base-Backbone interact. energy: -0.678 local terms energy: -80.086579 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -252.646588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.646588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.646588 (E_RNA) where: Base-Base interactions energy: -170.992 where: short stacking energy: -67.848 Base-Backbone interact. energy: -1.145 local terms energy: -80.509203 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -7.663 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: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -133.158108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.158108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.158108 (E_RNA) where: Base-Base interactions energy: -61.873 where: short stacking energy: -53.020 Base-Backbone interact. energy: 0.201 local terms energy: -71.486579 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -6.174 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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -142.603990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.603990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.603990 (E_RNA) where: Base-Base interactions energy: -67.196 where: short stacking energy: -53.985 Base-Backbone interact. energy: 1.033 local terms energy: -76.441094 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -5.634 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -112.257552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.257552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.257552 (E_RNA) where: Base-Base interactions energy: -34.475 where: short stacking energy: -30.624 Base-Backbone interact. energy: 0.291 local terms energy: -78.073677 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -8.861 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -114.019918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.019918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.019918 (E_RNA) where: Base-Base interactions energy: -44.828 where: short stacking energy: -44.828 Base-Backbone interact. energy: 3.202 local terms energy: -72.393969 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -107.162162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.162162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.162162 (E_RNA) where: Base-Base interactions energy: -51.884 where: short stacking energy: -29.568 Base-Backbone interact. energy: -0.515 local terms energy: -54.762459 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: 5.095 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -261.811038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.811038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.811038 (E_RNA) where: Base-Base interactions energy: -163.407 where: short stacking energy: -90.788 Base-Backbone interact. energy: -0.107 local terms energy: -98.297783 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -299.490613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.490613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.490613 (E_RNA) where: Base-Base interactions energy: -195.203 where: short stacking energy: -93.905 Base-Backbone interact. energy: -2.115 local terms energy: -102.172582 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -250.476046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.476046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.476046 (E_RNA) where: Base-Base interactions energy: -159.079 where: short stacking energy: -81.286 Base-Backbone interact. energy: -1.677 local terms energy: -89.719857 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -18.922 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -290.044122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.044122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.044122 (E_RNA) where: Base-Base interactions energy: -183.588 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.596 local terms energy: -105.859789 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -242.025198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.025198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.025198 (E_RNA) where: Base-Base interactions energy: -159.269 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.163 local terms energy: -82.592779 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -144.135795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.135795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.135795 (E_RNA) where: Base-Base interactions energy: -68.101 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.168 local terms energy: -75.867105 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -11.490 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: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -136.701275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.701275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.701275 (E_RNA) where: Base-Base interactions energy: -62.528 where: short stacking energy: -37.603 Base-Backbone interact. energy: 0.369 local terms energy: -74.542070 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -112.200630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.200630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.200630 (E_RNA) where: Base-Base interactions energy: -47.962 where: short stacking energy: -33.103 Base-Backbone interact. energy: -0.145 local terms energy: -64.093209 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -2.250 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -99.091008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.091008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.091008 (E_RNA) where: Base-Base interactions energy: -41.540 where: short stacking energy: -34.072 Base-Backbone interact. energy: 0.903 local terms energy: -58.453560 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -8.842 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -114.232069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.232069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.232069 (E_RNA) where: Base-Base interactions energy: -46.160 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.163 local terms energy: -67.909477 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -302.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.779325 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -90.057 Base-Backbone interact. energy: -0.644 local terms energy: -100.467983 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -261.542169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.542169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.542169 (E_RNA) where: Base-Base interactions energy: -171.636 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.011 local terms energy: -89.894694 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -287.258020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.258020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.258020 (E_RNA) where: Base-Base interactions energy: -185.138 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.001 local terms energy: -102.118700 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -246.510645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.510645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.510645 (E_RNA) where: Base-Base interactions energy: -162.617 where: short stacking energy: -81.213 Base-Backbone interact. energy: -0.687 local terms energy: -83.206049 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -13.299 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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -254.518333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.518333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.518333 (E_RNA) where: Base-Base interactions energy: -158.284 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.212 local terms energy: -96.022215 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -133.349909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.349909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.349909 (E_RNA) where: Base-Base interactions energy: -67.044 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.234 local terms energy: -66.072198 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -155.233249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.233249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.233249 (E_RNA) where: Base-Base interactions energy: -88.084 where: short stacking energy: -59.272 Base-Backbone interact. energy: 1.217 local terms energy: -68.366340 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -128.075451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.075451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.075451 (E_RNA) where: Base-Base interactions energy: -59.651 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.818 local terms energy: -67.606192 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -108.523690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.523690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.523690 (E_RNA) where: Base-Base interactions energy: -51.196 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.119 local terms energy: -57.208313 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -110.027924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.027924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.027924 (E_RNA) where: Base-Base interactions energy: -49.861 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.322 local terms energy: -59.844794 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -12.071 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: 11 Temperature: 0.900000 Total energy: -315.051723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.051723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.051723 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -103.080 Base-Backbone interact. energy: -0.646 local terms energy: -101.796150 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -284.938697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.938697 (E_RNA) where: Base-Base interactions energy: -183.861 where: short stacking energy: -94.492 Base-Backbone interact. energy: -1.149 local terms energy: -99.928652 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -261.227675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.227675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.227675 (E_RNA) where: Base-Base interactions energy: -154.454 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.089 local terms energy: -106.684759 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -22.993 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: 11 Temperature: 1.050000 Total energy: -270.488493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.488493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.488493 (E_RNA) where: Base-Base interactions energy: -170.138 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.109 local terms energy: -100.240613 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -243.131592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.131592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.131592 (E_RNA) where: Base-Base interactions energy: -164.723 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.289 local terms energy: -78.119451 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -180.444914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.444914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.444914 (E_RNA) where: Base-Base interactions energy: -103.772 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.061 local terms energy: -76.612293 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -132.310254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.310254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.310254 (E_RNA) where: Base-Base interactions energy: -61.920 where: short stacking energy: -49.239 Base-Backbone interact. energy: 0.694 local terms energy: -71.084619 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -121.715820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.715820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.715820 (E_RNA) where: Base-Base interactions energy: -50.686 where: short stacking energy: -33.311 Base-Backbone interact. energy: -0.255 local terms energy: -70.774017 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -108.049219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.049219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.049219 (E_RNA) where: Base-Base interactions energy: -39.327 where: short stacking energy: -39.327 Base-Backbone interact. energy: 0.397 local terms energy: -69.118698 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -102.983699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.983699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.983699 (E_RNA) where: Base-Base interactions energy: -35.913 where: short stacking energy: -26.351 Base-Backbone interact. energy: -0.543 local terms energy: -66.527373 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: 1.726 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: 12 Temperature: 0.900000 Total energy: -314.399919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.399919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.399919 (E_RNA) where: Base-Base interactions energy: -213.895 where: short stacking energy: -93.492 Base-Backbone interact. energy: -0.367 local terms energy: -100.137758 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -300.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.296436 (E_RNA) where: Base-Base interactions energy: -190.269 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.286 local terms energy: -109.741013 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -278.990473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.990473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.990473 (E_RNA) where: Base-Base interactions energy: -183.405 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.951 local terms energy: -94.634471 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -263.830141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.830141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.830141 (E_RNA) where: Base-Base interactions energy: -167.374 where: short stacking energy: -83.563 Base-Backbone interact. energy: -0.569 local terms energy: -95.887371 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -20.237 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -245.674835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.674835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.674835 (E_RNA) where: Base-Base interactions energy: -152.711 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.341 local terms energy: -92.622988 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -172.445578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.445578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.445578 (E_RNA) where: Base-Base interactions energy: -91.111 where: short stacking energy: -52.468 Base-Backbone interact. energy: -0.388 local terms energy: -80.946352 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -130.942731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.942731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.942731 (E_RNA) where: Base-Base interactions energy: -59.313 where: short stacking energy: -56.089 Base-Backbone interact. energy: -0.184 local terms energy: -71.445750 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -124.415180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.415180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.415180 (E_RNA) where: Base-Base interactions energy: -61.122 where: short stacking energy: -35.517 Base-Backbone interact. energy: -0.426 local terms energy: -62.867335 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -123.651924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.651924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.651924 (E_RNA) where: Base-Base interactions energy: -61.203 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.743 local terms energy: -61.705987 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -9.578 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: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -118.695108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.695108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.695108 (E_RNA) where: Base-Base interactions energy: -49.440 where: short stacking energy: -37.731 Base-Backbone interact. energy: -1.277 local terms energy: -67.978371 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -2.471 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -323.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.227898 (E_RNA) where: Base-Base interactions energy: -211.687 where: short stacking energy: -100.996 Base-Backbone interact. energy: -0.446 local terms energy: -111.095457 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -28.708 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -323.421259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.421259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.421259 (E_RNA) where: Base-Base interactions energy: -226.952 where: short stacking energy: -91.429 Base-Backbone interact. energy: 1.177 local terms energy: -97.646394 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -281.499850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.499850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.499850 (E_RNA) where: Base-Base interactions energy: -183.399 where: short stacking energy: -90.215 Base-Backbone interact. energy: -0.112 local terms energy: -97.988840 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -247.674447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.674447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674447 (E_RNA) where: Base-Base interactions energy: -155.407 where: short stacking energy: -69.014 Base-Backbone interact. energy: -0.741 local terms energy: -91.526605 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -15.400 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -270.262129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.262129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.262129 (E_RNA) where: Base-Base interactions energy: -178.520 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.319 local terms energy: -91.423198 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -222.515813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.515813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.515813 (E_RNA) where: Base-Base interactions energy: -137.671 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.847 local terms energy: -83.997809 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -134.804419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.804419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.804419 (E_RNA) where: Base-Base interactions energy: -62.008 where: short stacking energy: -54.952 Base-Backbone interact. energy: -0.014 local terms energy: -72.782695 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -182.853785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.853785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.853785 (E_RNA) where: Base-Base interactions energy: -119.424 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.481 local terms energy: -62.948592 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -120.949296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.949296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.949296 (E_RNA) where: Base-Base interactions energy: -54.159 where: short stacking energy: -49.931 Base-Backbone interact. energy: -0.154 local terms energy: -66.636037 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -106.304347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.304347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.304347 (E_RNA) where: Base-Base interactions energy: -40.238 where: short stacking energy: -27.145 Base-Backbone interact. energy: -0.211 local terms energy: -65.854765 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -335.734971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.734971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.734971 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.277 local terms energy: -92.120737 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -316.788647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.788647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.788647 (E_RNA) where: Base-Base interactions energy: -203.621 where: short stacking energy: -100.767 Base-Backbone interact. energy: -0.370 local terms energy: -112.797943 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -279.114301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.114301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.114301 (E_RNA) where: Base-Base interactions energy: -182.585 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.083 local terms energy: -96.446525 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -23.731 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -236.801802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.801802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.801802 (E_RNA) where: Base-Base interactions energy: -153.597 where: short stacking energy: -72.265 Base-Backbone interact. energy: -1.543 local terms energy: -81.661076 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -274.412631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.412631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.412631 (E_RNA) where: Base-Base interactions energy: -172.740 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.593 local terms energy: -101.078815 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -228.817182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.817182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.817182 (E_RNA) where: Base-Base interactions energy: -134.089 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.589 local terms energy: -94.139562 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -197.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.965507 (E_RNA) where: Base-Base interactions energy: -118.379 where: short stacking energy: -62.749 Base-Backbone interact. energy: -0.041 local terms energy: -79.545773 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -11.471 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: 14 Temperature: 1.250000 Total energy: -123.166120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.166120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.166120 (E_RNA) where: Base-Base interactions energy: -54.649 where: short stacking energy: -38.497 Base-Backbone interact. energy: -0.121 local terms energy: -68.396279 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: 0.812 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -109.281932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.281932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.281932 (E_RNA) where: Base-Base interactions energy: -52.106 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.537 local terms energy: -56.638468 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -97.670682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.670682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.670682 (E_RNA) where: Base-Base interactions energy: -41.510 where: short stacking energy: -32.666 Base-Backbone interact. energy: -0.140 local terms energy: -56.021361 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -325.337805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.337805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.337805 (E_RNA) where: Base-Base interactions energy: -222.293 where: short stacking energy: -101.733 Base-Backbone interact. energy: -0.008 local terms energy: -103.035950 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -311.402710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.402710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.402710 (E_RNA) where: Base-Base interactions energy: -204.073 where: short stacking energy: -93.208 Base-Backbone interact. energy: -0.932 local terms energy: -106.397800 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -29.452 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -282.807420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.807420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.807420 (E_RNA) where: Base-Base interactions energy: -185.150 where: short stacking energy: -83.849 Base-Backbone interact. energy: -0.101 local terms energy: -97.557032 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -284.992231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.992231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.992231 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -86.928 Base-Backbone interact. energy: -1.211 local terms energy: -86.088339 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -218.214635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.214635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.214635 (E_RNA) where: Base-Base interactions energy: -141.631 where: short stacking energy: -52.793 Base-Backbone interact. energy: -1.133 local terms energy: -75.450267 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -16.284 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -219.762908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.762908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.762908 (E_RNA) where: Base-Base interactions energy: -139.363 where: short stacking energy: -59.401 Base-Backbone interact. energy: 1.155 local terms energy: -81.555462 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -180.650862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.650862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.650862 (E_RNA) where: Base-Base interactions energy: -115.333 where: short stacking energy: -60.912 Base-Backbone interact. energy: -0.140 local terms energy: -65.177828 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -116.763644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.763644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.763644 (E_RNA) where: Base-Base interactions energy: -56.446 where: short stacking energy: -18.011 Base-Backbone interact. energy: -0.412 local terms energy: -59.905237 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: 6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -111.446576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.446576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.446576 (E_RNA) where: Base-Base interactions energy: -49.844 where: short stacking energy: -39.300 Base-Backbone interact. energy: -0.223 local terms energy: -61.379835 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -6.041 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -9.829 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: 15 Temperature: 1.350000 Total energy: -102.910287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.910287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.910287 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.193 local terms energy: -66.474068 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -2.903 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: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -325.769249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.769249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.769249 (E_RNA) where: Base-Base interactions energy: -211.677 where: short stacking energy: -100.832 Base-Backbone interact. energy: -3.320 local terms energy: -110.772213 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -322.099036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.099036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.099036 (E_RNA) where: Base-Base interactions energy: -215.279 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.028 local terms energy: -106.791646 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -298.109753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.109753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.109753 (E_RNA) where: Base-Base interactions energy: -198.439 where: short stacking energy: -85.267 Base-Backbone interact. energy: -1.461 local terms energy: -98.209691 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -283.770539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.770539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.770539 (E_RNA) where: Base-Base interactions energy: -185.402 where: short stacking energy: -86.746 Base-Backbone interact. energy: 0.518 local terms energy: -98.886869 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -29.297 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: 16 Temperature: 1.100000 Total energy: -220.338446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.338446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.338446 (E_RNA) where: Base-Base interactions energy: -133.362 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.318 local terms energy: -86.657490 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -204.576453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.576453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.576453 (E_RNA) where: Base-Base interactions energy: -123.236 where: short stacking energy: -55.513 Base-Backbone interact. energy: -1.482 local terms energy: -79.857636 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -123.503786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.503786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.503786 (E_RNA) where: Base-Base interactions energy: -52.535 where: short stacking energy: -42.538 Base-Backbone interact. energy: -0.400 local terms energy: -70.568919 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -191.260064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.260064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.260064 (E_RNA) where: Base-Base interactions energy: -113.832 where: short stacking energy: -59.794 Base-Backbone interact. energy: 0.205 local terms energy: -77.632372 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -125.072239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.072239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.072239 (E_RNA) where: Base-Base interactions energy: -61.468 where: short stacking energy: -48.124 Base-Backbone interact. energy: 1.419 local terms energy: -65.023362 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -104.188455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.188455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188455 (E_RNA) where: Base-Base interactions energy: -45.869 where: short stacking energy: -36.082 Base-Backbone interact. energy: -0.293 local terms energy: -58.026000 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -315.278544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.278544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.278544 (E_RNA) where: Base-Base interactions energy: -211.312 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.377 local terms energy: -103.590092 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -26.602 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -326.927754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.927754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.927754 (E_RNA) where: Base-Base interactions energy: -227.170 where: short stacking energy: -98.052 Base-Backbone interact. energy: -1.030 local terms energy: -98.728169 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -298.332107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332107 (E_RNA) where: Base-Base interactions energy: -202.047 where: short stacking energy: -93.357 Base-Backbone interact. energy: 1.330 local terms energy: -97.615442 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -21.910 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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -282.297176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.297176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.297176 (E_RNA) where: Base-Base interactions energy: -179.978 where: short stacking energy: -83.849 Base-Backbone interact. energy: 1.490 local terms energy: -103.809834 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -27.488 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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -238.220746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.220746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.220746 (E_RNA) where: Base-Base interactions energy: -154.571 where: short stacking energy: -68.856 Base-Backbone interact. energy: -0.223 local terms energy: -83.426760 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -229.005377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.005377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.005377 (E_RNA) where: Base-Base interactions energy: -152.582 where: short stacking energy: -73.180 Base-Backbone interact. energy: -2.327 local terms energy: -74.096741 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -122.382095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.382095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.382095 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -49.567 Base-Backbone interact. energy: 0.094 local terms energy: -72.702948 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -7.903 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -154.678673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.678673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.678673 (E_RNA) where: Base-Base interactions energy: -76.789 where: short stacking energy: -34.194 Base-Backbone interact. energy: 0.072 local terms energy: -77.961518 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.322 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -174.979254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.979254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.979254 (E_RNA) where: Base-Base interactions energy: -101.426 where: short stacking energy: -56.978 Base-Backbone interact. energy: -0.426 local terms energy: -73.127635 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -11.383 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -99.882206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.882206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.882206 (E_RNA) where: Base-Base interactions energy: -37.066 where: short stacking energy: -34.778 Base-Backbone interact. energy: 0.502 local terms energy: -63.318850 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: 3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -327.221855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.221855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.221855 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.937 local terms energy: -110.207604 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -330.362792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.362792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.362792 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -102.221 Base-Backbone interact. energy: 1.100 local terms energy: -107.129152 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -270.917965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.917965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.917965 (E_RNA) where: Base-Base interactions energy: -169.430 where: short stacking energy: -90.498 Base-Backbone interact. energy: -0.086 local terms energy: -101.402043 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -24.455 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -302.357529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.357529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.357529 (E_RNA) where: Base-Base interactions energy: -199.727 where: short stacking energy: -85.839 Base-Backbone interact. energy: -1.054 local terms energy: -101.575764 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -26.616 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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -233.417134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.417134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.417134 (E_RNA) where: Base-Base interactions energy: -150.962 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.747 local terms energy: -81.707914 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -238.165606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.165606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.165606 (E_RNA) where: Base-Base interactions energy: -166.376 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.498 local terms energy: -71.291347 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -12.899 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -149.147055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.147055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.147055 (E_RNA) where: Base-Base interactions energy: -71.021 where: short stacking energy: -53.692 Base-Backbone interact. energy: 0.228 local terms energy: -78.354444 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -7.684 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -115.866848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.866848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.866848 (E_RNA) where: Base-Base interactions energy: -50.762 where: short stacking energy: -44.906 Base-Backbone interact. energy: -1.164 local terms energy: -63.940227 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -174.691638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.691638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.691638 (E_RNA) where: Base-Base interactions energy: -99.288 where: short stacking energy: -44.152 Base-Backbone interact. energy: -1.139 local terms energy: -74.263971 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -5.080 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -101.937921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.937921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.937921 (E_RNA) where: Base-Base interactions energy: -38.931 where: short stacking energy: -38.931 Base-Backbone interact. energy: -1.522 local terms energy: -61.484251 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -321.446644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.446644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.446644 (E_RNA) where: Base-Base interactions energy: -219.759 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.041 local terms energy: -101.647066 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -28.033 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -322.160454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.160454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.160454 (E_RNA) where: Base-Base interactions energy: -220.388 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.787 local terms energy: -100.985719 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -293.272878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.272878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.272878 (E_RNA) where: Base-Base interactions energy: -179.776 where: short stacking energy: -97.211 Base-Backbone interact. energy: -0.135 local terms energy: -113.361490 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -270.541899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.541899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.541899 (E_RNA) where: Base-Base interactions energy: -175.018 where: short stacking energy: -97.331 Base-Backbone interact. energy: -0.676 local terms energy: -94.847495 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -25.972 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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -249.631779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.631779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.631779 (E_RNA) where: Base-Base interactions energy: -154.204 where: short stacking energy: -75.096 Base-Backbone interact. energy: 0.299 local terms energy: -95.727179 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -296.273756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.273756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.273756 (E_RNA) where: Base-Base interactions energy: -201.445 where: short stacking energy: -84.925 Base-Backbone interact. energy: -0.065 local terms energy: -94.763607 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -115.786751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.786751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.786751 (E_RNA) where: Base-Base interactions energy: -46.874 where: short stacking energy: -43.803 Base-Backbone interact. energy: -0.684 local terms energy: -68.229337 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -190.002750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.002750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.002750 (E_RNA) where: Base-Base interactions energy: -113.607 where: short stacking energy: -62.991 Base-Backbone interact. energy: -0.025 local terms energy: -76.370969 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -12.001 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -107.399073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.399073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.399073 (E_RNA) where: Base-Base interactions energy: -41.703 where: short stacking energy: -23.095 Base-Backbone interact. energy: -0.123 local terms energy: -65.573533 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -2.957 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -111.096928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.096928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.096928 (E_RNA) where: Base-Base interactions energy: -41.619 where: short stacking energy: -41.619 Base-Backbone interact. energy: 2.159 local terms energy: -71.637066 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -333.431289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.431289 (E_RNA) where: Base-Base interactions energy: -228.151 where: short stacking energy: -106.025 Base-Backbone interact. energy: -0.134 local terms energy: -105.146491 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -315.425831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.425831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.425831 (E_RNA) where: Base-Base interactions energy: -205.133 where: short stacking energy: -98.089 Base-Backbone interact. energy: -0.034 local terms energy: -110.258176 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -286.581854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.581854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.581854 (E_RNA) where: Base-Base interactions energy: -188.099 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.355 local terms energy: -98.128375 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -255.020943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.020943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.020943 (E_RNA) where: Base-Base interactions energy: -156.364 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.136 local terms energy: -98.520282 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -24.059 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -303.934545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.934545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.934545 (E_RNA) where: Base-Base interactions energy: -204.349 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.146 local terms energy: -99.439161 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -263.225894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.225894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.225894 (E_RNA) where: Base-Base interactions energy: -162.986 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.617 local terms energy: -99.622934 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -205.360164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.360164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.360164 (E_RNA) where: Base-Base interactions energy: -125.246 where: short stacking energy: -67.820 Base-Backbone interact. energy: -0.848 local terms energy: -79.265631 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -144.103753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.103753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.103753 (E_RNA) where: Base-Base interactions energy: -70.845 where: short stacking energy: -47.056 Base-Backbone interact. energy: -0.425 local terms energy: -72.833163 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -107.259686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.259686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.259686 (E_RNA) where: Base-Base interactions energy: -37.558 where: short stacking energy: -36.546 Base-Backbone interact. energy: -0.096 local terms energy: -69.605684 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -108.162820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.162820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.162820 (E_RNA) where: Base-Base interactions energy: -44.055 where: short stacking energy: -28.552 Base-Backbone interact. energy: -0.033 local terms energy: -64.074733 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: 1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -329.227780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227780 (E_RNA) where: Base-Base interactions energy: -224.180 where: short stacking energy: -98.641 Base-Backbone interact. energy: 0.221 local terms energy: -105.268322 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -320.836585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.836585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.836585 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -100.820 Base-Backbone interact. energy: -0.242 local terms energy: -111.251155 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -27.507 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: 21 Temperature: 1.000000 Total energy: -297.138362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.138362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.138362 (E_RNA) where: Base-Base interactions energy: -191.359 where: short stacking energy: -97.348 Base-Backbone interact. energy: -0.023 local terms energy: -105.756383 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -302.358270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.358270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.358270 (E_RNA) where: Base-Base interactions energy: -204.185 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.269 local terms energy: -97.904227 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -252.245713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.245713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.245713 (E_RNA) where: Base-Base interactions energy: -160.698 where: short stacking energy: -82.408 Base-Backbone interact. energy: -0.006 local terms energy: -91.542505 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -267.926443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.926443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.926443 (E_RNA) where: Base-Base interactions energy: -181.616 where: short stacking energy: -86.380 Base-Backbone interact. energy: -0.101 local terms energy: -86.209694 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -211.108504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.108504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.108504 (E_RNA) where: Base-Base interactions energy: -131.245 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.952 local terms energy: -78.911086 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -121.948779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.948779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.948779 (E_RNA) where: Base-Base interactions energy: -36.422 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.072 local terms energy: -85.455003 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -121.684944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.684944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.684944 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -55.797 Base-Backbone interact. energy: -1.417 local terms energy: -64.470964 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.194 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -129.573744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.573744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.573744 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -41.551 Base-Backbone interact. energy: -0.326 local terms energy: -65.346832 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -327.481145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.481145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.481145 (E_RNA) where: Base-Base interactions energy: -216.795 where: short stacking energy: -95.429 Base-Backbone interact. energy: -0.401 local terms energy: -110.284474 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -320.205308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.205308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.205308 (E_RNA) where: Base-Base interactions energy: -205.062 where: short stacking energy: -100.199 Base-Backbone interact. energy: 2.326 local terms energy: -117.469209 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -311.190026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.190026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.190026 (E_RNA) where: Base-Base interactions energy: -213.306 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.178 local terms energy: -97.705581 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -285.524075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.524075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.524075 (E_RNA) where: Base-Base interactions energy: -191.021 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.006 local terms energy: -94.497259 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -267.768531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.768531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.768531 (E_RNA) where: Base-Base interactions energy: -163.919 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.496 local terms energy: -103.353647 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -234.912131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.912131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.912131 (E_RNA) where: Base-Base interactions energy: -153.305 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.439 local terms energy: -81.167688 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -119.396647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.396647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.396647 (E_RNA) where: Base-Base interactions energy: -48.943 where: short stacking energy: -48.943 Base-Backbone interact. energy: -0.147 local terms energy: -70.306540 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -11.183 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -198.199235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.199235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.199235 (E_RNA) where: Base-Base interactions energy: -123.704 where: short stacking energy: -51.015 Base-Backbone interact. energy: -0.409 local terms energy: -74.085432 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -118.036238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.036238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.036238 (E_RNA) where: Base-Base interactions energy: -62.050 where: short stacking energy: -32.522 Base-Backbone interact. energy: -0.402 local terms energy: -55.584407 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -112.049146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.049146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.049146 (E_RNA) where: Base-Base interactions energy: -41.806 where: short stacking energy: -35.083 Base-Backbone interact. energy: -1.749 local terms energy: -68.493898 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -326.841096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.841096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.841096 (E_RNA) where: Base-Base interactions energy: -226.383 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.068 local terms energy: -100.390182 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -331.404783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.404783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.404783 (E_RNA) where: Base-Base interactions energy: -220.427 where: short stacking energy: -106.137 Base-Backbone interact. energy: 0.285 local terms energy: -111.262363 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -310.210926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.210926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.210926 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.026 local terms energy: -99.865904 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -283.113929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.113929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.113929 (E_RNA) where: Base-Base interactions energy: -183.928 where: short stacking energy: -88.085 Base-Backbone interact. energy: -0.104 local terms energy: -99.082426 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -256.886529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.886529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.886529 (E_RNA) where: Base-Base interactions energy: -165.392 where: short stacking energy: -77.109 Base-Backbone interact. energy: 2.905 local terms energy: -94.399594 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -234.038887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.038887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.038887 (E_RNA) where: Base-Base interactions energy: -147.755 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.082 local terms energy: -86.201728 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -17.887 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -150.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.222293 (E_RNA) where: Base-Base interactions energy: -73.068 where: short stacking energy: -53.475 Base-Backbone interact. energy: -0.152 local terms energy: -77.001998 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -12.137 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -199.284407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.284407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.284407 (E_RNA) where: Base-Base interactions energy: -113.496 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.193 local terms energy: -85.594803 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -123.285836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.285836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.285836 (E_RNA) where: Base-Base interactions energy: -64.685 where: short stacking energy: -64.685 Base-Backbone interact. energy: 3.099 local terms energy: -61.699017 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -106.711112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.711112 (E_RNA) where: Base-Base interactions energy: -45.621 where: short stacking energy: -43.045 Base-Backbone interact. energy: 0.339 local terms energy: -61.429214 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -347.215255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.215255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.215255 (E_RNA) where: Base-Base interactions energy: -236.312 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.223 local terms energy: -110.680888 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -312.688349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.688349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.688349 (E_RNA) where: Base-Base interactions energy: -217.623 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.159 local terms energy: -94.905931 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -313.883262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.883262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.883262 (E_RNA) where: Base-Base interactions energy: -212.510 where: short stacking energy: -104.594 Base-Backbone interact. energy: -0.395 local terms energy: -100.977838 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -25.643 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: 24 Temperature: 1.050000 Total energy: -284.380294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.380294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.380294 (E_RNA) where: Base-Base interactions energy: -185.737 where: short stacking energy: -89.003 Base-Backbone interact. energy: -0.785 local terms energy: -97.858735 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -263.927633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.927633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.927633 (E_RNA) where: Base-Base interactions energy: -166.644 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.018 local terms energy: -97.265497 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -222.001239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.001239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.001239 (E_RNA) where: Base-Base interactions energy: -130.486 where: short stacking energy: -62.352 Base-Backbone interact. energy: -1.481 local terms energy: -90.033816 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -200.255828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.255828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.255828 (E_RNA) where: Base-Base interactions energy: -125.746 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.229 local terms energy: -74.281309 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -146.658895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.658895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.658895 (E_RNA) where: Base-Base interactions energy: -71.917 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.576 local terms energy: -74.166094 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -103.154751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.154751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.154751 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -29.897 Base-Backbone interact. energy: 1.967 local terms energy: -65.148613 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -12.589 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -98.824383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.824383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.824383 (E_RNA) where: Base-Base interactions energy: -37.919 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.285 local terms energy: -60.621091 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -1.598 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: 25 Temperature: 0.900000 Total energy: -345.019203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.019203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.019203 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -102.719 Base-Backbone interact. energy: -1.465 local terms energy: -111.787633 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -31.489 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -324.095801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.095801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.095801 (E_RNA) where: Base-Base interactions energy: -214.103 where: short stacking energy: -96.374 Base-Backbone interact. energy: -1.106 local terms energy: -108.886402 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -15.788 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -320.427643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.427643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.427643 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -105.862 Base-Backbone interact. energy: 2.755 local terms energy: -102.011403 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -282.258649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.258649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.258649 (E_RNA) where: Base-Base interactions energy: -188.125 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.743 local terms energy: -93.390235 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -279.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.965213 (E_RNA) where: Base-Base interactions energy: -189.600 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.151 local terms energy: -90.214057 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -200.015235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.015235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.015235 (E_RNA) where: Base-Base interactions energy: -113.947 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.735 local terms energy: -85.332734 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -182.068975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.068975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.068975 (E_RNA) where: Base-Base interactions energy: -102.825 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.266 local terms energy: -78.978488 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -117.304428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.304428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.304428 (E_RNA) where: Base-Base interactions energy: -47.572 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.382 local terms energy: -69.349980 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -1.988 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -119.739923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.739923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.739923 (E_RNA) where: Base-Base interactions energy: -50.884 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.241 local terms energy: -68.614895 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -99.477882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.477882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.477882 (E_RNA) where: Base-Base interactions energy: -37.006 where: short stacking energy: -34.386 Base-Backbone interact. energy: -0.311 local terms energy: -62.160602 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -357.588421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.588421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.588421 (E_RNA) where: Base-Base interactions energy: -240.842 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.649 local terms energy: -116.097689 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -321.219557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.219557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.219557 (E_RNA) where: Base-Base interactions energy: -219.163 where: short stacking energy: -101.245 Base-Backbone interact. energy: -0.144 local terms energy: -101.912809 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -314.681224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.681224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.681224 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -96.109 Base-Backbone interact. energy: -0.010 local terms energy: -99.373479 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -283.801529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.801529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.801529 (E_RNA) where: Base-Base interactions energy: -180.747 where: short stacking energy: -82.852 Base-Backbone interact. energy: -0.379 local terms energy: -102.675927 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -286.188571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.188571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.188571 (E_RNA) where: Base-Base interactions energy: -187.961 where: short stacking energy: -82.219 Base-Backbone interact. energy: -1.095 local terms energy: -97.133021 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -197.634766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.634766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.634766 (E_RNA) where: Base-Base interactions energy: -109.977 where: short stacking energy: -53.327 Base-Backbone interact. energy: 0.002 local terms energy: -87.658980 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -144.282106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.282106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.282106 (E_RNA) where: Base-Base interactions energy: -64.766 where: short stacking energy: -44.066 Base-Backbone interact. energy: -1.141 local terms energy: -78.374999 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -10.684 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: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -121.364631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.364631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.364631 (E_RNA) where: Base-Base interactions energy: -56.450 where: short stacking energy: -41.173 Base-Backbone interact. energy: -0.634 local terms energy: -64.280413 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -114.234006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.234006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.234006 (E_RNA) where: Base-Base interactions energy: -39.845 where: short stacking energy: -39.845 Base-Backbone interact. energy: 1.077 local terms energy: -75.465673 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -113.882778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.882778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.882778 (E_RNA) where: Base-Base interactions energy: -58.315 where: short stacking energy: -54.432 Base-Backbone interact. energy: 0.650 local terms energy: -56.217475 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -356.313482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.313482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.313482 (E_RNA) where: Base-Base interactions energy: -240.303 where: short stacking energy: -110.134 Base-Backbone interact. energy: -1.875 local terms energy: -114.134674 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -317.377569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.377569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.377569 (E_RNA) where: Base-Base interactions energy: -207.732 where: short stacking energy: -86.779 Base-Backbone interact. energy: 0.378 local terms energy: -110.023438 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -321.770150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.770150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.770150 (E_RNA) where: Base-Base interactions energy: -220.391 where: short stacking energy: -99.009 Base-Backbone interact. energy: 0.302 local terms energy: -101.680266 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -307.724837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.724837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.724837 (E_RNA) where: Base-Base interactions energy: -210.839 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.662 local terms energy: -96.224155 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -254.900660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.900660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.900660 (E_RNA) where: Base-Base interactions energy: -165.586 where: short stacking energy: -82.172 Base-Backbone interact. energy: -0.657 local terms energy: -88.657684 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -22.184 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -223.153857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.153857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.153857 (E_RNA) where: Base-Base interactions energy: -128.538 where: short stacking energy: -61.948 Base-Backbone interact. energy: -1.006 local terms energy: -93.610067 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -155.163052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.163052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.163052 (E_RNA) where: Base-Base interactions energy: -83.786 where: short stacking energy: -42.796 Base-Backbone interact. energy: 1.812 local terms energy: -73.189162 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -8.570 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -114.219590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.219590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.219590 (E_RNA) where: Base-Base interactions energy: -49.348 where: short stacking energy: -46.754 Base-Backbone interact. energy: -0.545 local terms energy: -64.326275 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -103.726616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.726616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.726616 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -38.441 Base-Backbone interact. energy: -0.548 local terms energy: -58.962302 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -109.962314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.962314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.962314 (E_RNA) where: Base-Base interactions energy: -53.342 where: short stacking energy: -37.960 Base-Backbone interact. energy: -1.397 local terms energy: -55.223563 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -355.226756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.226756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.226756 (E_RNA) where: Base-Base interactions energy: -236.604 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.436 local terms energy: -118.187076 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -316.481946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.481946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.481946 (E_RNA) where: Base-Base interactions energy: -210.143 where: short stacking energy: -89.550 Base-Backbone interact. energy: -1.142 local terms energy: -105.196823 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -324.046432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046432 (E_RNA) where: Base-Base interactions energy: -220.243 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.123 local terms energy: -103.681106 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -28.891 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -304.530359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.530359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.530359 (E_RNA) where: Base-Base interactions energy: -200.531 where: short stacking energy: -93.288 Base-Backbone interact. energy: 0.570 local terms energy: -104.569667 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -233.578149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.578149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.578149 (E_RNA) where: Base-Base interactions energy: -149.064 where: short stacking energy: -66.255 Base-Backbone interact. energy: -0.630 local terms energy: -83.884077 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -8.568 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -251.775160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.775160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.775160 (E_RNA) where: Base-Base interactions energy: -171.796 where: short stacking energy: -80.470 Base-Backbone interact. energy: -1.413 local terms energy: -78.566544 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -2.574 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -123.168803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.168803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.168803 (E_RNA) where: Base-Base interactions energy: -47.308 where: short stacking energy: -45.682 Base-Backbone interact. energy: -0.215 local terms energy: -75.645728 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -153.187613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.187613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.187613 (E_RNA) where: Base-Base interactions energy: -71.302 where: short stacking energy: -33.753 Base-Backbone interact. energy: -0.866 local terms energy: -81.020146 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -122.758874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.758874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.758874 (E_RNA) where: Base-Base interactions energy: -57.430 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.286 local terms energy: -65.043524 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -104.679364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.679364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.679364 (E_RNA) where: Base-Base interactions energy: -39.666 where: short stacking energy: -24.283 Base-Backbone interact. energy: -0.379 local terms energy: -64.634082 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: 1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -362.397378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.397378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.397378 (E_RNA) where: Base-Base interactions energy: -246.054 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.024 local terms energy: -116.319455 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -35.848 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -316.766291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.766291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.766291 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -97.995 Base-Backbone interact. energy: -0.717 local terms energy: -100.344284 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -330.214941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.214941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.214941 (E_RNA) where: Base-Base interactions energy: -230.026 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.284 local terms energy: -99.904959 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -302.211569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.211569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.211569 (E_RNA) where: Base-Base interactions energy: -207.387 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.365 local terms energy: -94.459278 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -22.699 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: 29 Temperature: 1.100000 Total energy: -241.846616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.846616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.846616 (E_RNA) where: Base-Base interactions energy: -154.690 where: short stacking energy: -68.245 Base-Backbone interact. energy: -0.115 local terms energy: -87.041235 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -11.840 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -146.695332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.695332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.695332 (E_RNA) where: Base-Base interactions energy: -72.791 where: short stacking energy: -50.052 Base-Backbone interact. energy: 0.830 local terms energy: -74.735051 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -255.959879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.959879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.959879 (E_RNA) where: Base-Base interactions energy: -166.059 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.559 local terms energy: -89.342355 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -19.531 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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -134.713223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.713223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.713223 (E_RNA) where: Base-Base interactions energy: -80.215 where: short stacking energy: -41.588 Base-Backbone interact. energy: -0.328 local terms energy: -54.169625 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -123.574358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.574358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.574358 (E_RNA) where: Base-Base interactions energy: -53.005 where: short stacking energy: -33.962 Base-Backbone interact. energy: -0.122 local terms energy: -70.447991 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -15.896 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -110.692463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.692463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.692463 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.657 local terms energy: -68.144235 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -354.379635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.379635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.379635 (E_RNA) where: Base-Base interactions energy: -235.312 where: short stacking energy: -115.505 Base-Backbone interact. energy: -1.202 local terms energy: -117.865642 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -35.146 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: 30 Temperature: 0.950000 Total energy: -343.553910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.553910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.553910 (E_RNA) where: Base-Base interactions energy: -226.278 where: short stacking energy: -102.401 Base-Backbone interact. energy: -0.156 local terms energy: -117.119112 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -29.064 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: 30 Temperature: 1.000000 Total energy: -306.980280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.980280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.980280 (E_RNA) where: Base-Base interactions energy: -201.230 where: short stacking energy: -85.185 Base-Backbone interact. energy: -0.284 local terms energy: -105.466575 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -23.822 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -315.490414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.490414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.490414 (E_RNA) where: Base-Base interactions energy: -212.945 where: short stacking energy: -98.788 Base-Backbone interact. energy: -1.222 local terms energy: -101.323984 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -249.904960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.904960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.904960 (E_RNA) where: Base-Base interactions energy: -164.610 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.027 local terms energy: -85.267365 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -138.077283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.077283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.077283 (E_RNA) where: Base-Base interactions energy: -61.898 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.349 local terms energy: -75.829860 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -211.032371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.032371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.032371 (E_RNA) where: Base-Base interactions energy: -131.870 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.228 local terms energy: -78.934148 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -128.694826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.694826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.694826 (E_RNA) where: Base-Base interactions energy: -54.705 where: short stacking energy: -49.655 Base-Backbone interact. energy: -0.075 local terms energy: -73.915158 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -115.574850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.574850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.574850 (E_RNA) where: Base-Base interactions energy: -57.497 where: short stacking energy: -39.147 Base-Backbone interact. energy: 0.907 local terms energy: -58.985426 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -133.367905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.367905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.367905 (E_RNA) where: Base-Base interactions energy: -61.268 where: short stacking energy: -48.859 Base-Backbone interact. energy: -0.131 local terms energy: -71.968524 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -12.204 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: 31 Temperature: 0.900000 Total energy: -351.111965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.111965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.111965 (E_RNA) where: Base-Base interactions energy: -238.594 where: short stacking energy: -105.606 Base-Backbone interact. energy: -0.863 local terms energy: -111.654390 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -328.897377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.897377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.897377 (E_RNA) where: Base-Base interactions energy: -224.682 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.021 local terms energy: -104.194184 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -302.844903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.844903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.844903 (E_RNA) where: Base-Base interactions energy: -213.405 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.015 local terms energy: -89.424978 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -314.549620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.549620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.549620 (E_RNA) where: Base-Base interactions energy: -212.042 where: short stacking energy: -95.114 Base-Backbone interact. energy: -0.378 local terms energy: -102.129219 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -248.549374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.549374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.549374 (E_RNA) where: Base-Base interactions energy: -157.942 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.026 local terms energy: -90.580871 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -210.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.835250 (E_RNA) where: Base-Base interactions energy: -124.570 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.623 local terms energy: -85.641501 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -15.598 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: 31 Temperature: 1.200000 Total energy: -133.249372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.249372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.249372 (E_RNA) where: Base-Base interactions energy: -54.124 where: short stacking energy: -54.124 Base-Backbone interact. energy: -0.157 local terms energy: -78.967709 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -113.949428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.949428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.949428 (E_RNA) where: Base-Base interactions energy: -49.103 where: short stacking energy: -47.875 Base-Backbone interact. energy: -0.836 local terms energy: -64.010597 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -9.934 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -123.985135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.985135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.985135 (E_RNA) where: Base-Base interactions energy: -55.786 where: short stacking energy: -33.431 Base-Backbone interact. energy: 2.500 local terms energy: -70.699557 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -117.116588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.116588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.116588 (E_RNA) where: Base-Base interactions energy: -45.022 where: short stacking energy: -31.273 Base-Backbone interact. energy: -0.704 local terms energy: -71.390476 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -355.422693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.422693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.422693 (E_RNA) where: Base-Base interactions energy: -240.785 where: short stacking energy: -102.144 Base-Backbone interact. energy: -0.310 local terms energy: -114.326825 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -332.261004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.261004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.261004 (E_RNA) where: Base-Base interactions energy: -224.625 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.008 local terms energy: -107.627992 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -323.562141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.562141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.562141 (E_RNA) where: Base-Base interactions energy: -219.794 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.202 local terms energy: -103.566688 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -24.590 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: 32 Temperature: 1.050000 Total energy: -314.738242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.738242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.738242 (E_RNA) where: Base-Base interactions energy: -216.298 where: short stacking energy: -93.700 Base-Backbone interact. energy: 2.787 local terms energy: -101.227434 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -21.332 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: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -268.090477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.090477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.090477 (E_RNA) where: Base-Base interactions energy: -171.970 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.223 local terms energy: -95.897973 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -216.041654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.041654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.041654 (E_RNA) where: Base-Base interactions energy: -127.520 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.042 local terms energy: -88.479373 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -126.293660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.293660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.293660 (E_RNA) where: Base-Base interactions energy: -54.605 where: short stacking energy: -49.173 Base-Backbone interact. energy: 0.413 local terms energy: -72.101255 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -151.664229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.664229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.664229 (E_RNA) where: Base-Base interactions energy: -79.052 where: short stacking energy: -49.991 Base-Backbone interact. energy: -0.811 local terms energy: -71.801228 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -6.184 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -114.974581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.974581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.974581 (E_RNA) where: Base-Base interactions energy: -46.170 where: short stacking energy: -45.674 Base-Backbone interact. energy: -0.442 local terms energy: -68.362784 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -121.903341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.903341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.903341 (E_RNA) where: Base-Base interactions energy: -58.646 where: short stacking energy: -48.931 Base-Backbone interact. energy: -0.397 local terms energy: -62.860675 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -359.084716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.084716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.084716 (E_RNA) where: Base-Base interactions energy: -246.375 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.850 local terms energy: -111.859503 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -318.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.923135 (E_RNA) where: Base-Base interactions energy: -213.256 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.804 local terms energy: -104.862490 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -319.441312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.441312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.441312 (E_RNA) where: Base-Base interactions energy: -220.916 where: short stacking energy: -102.077 Base-Backbone interact. energy: 0.340 local terms energy: -98.865953 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -324.508070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.508070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.508070 (E_RNA) where: Base-Base interactions energy: -218.999 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.515 local terms energy: -104.994509 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -248.797790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.797790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.797790 (E_RNA) where: Base-Base interactions energy: -163.518 where: short stacking energy: -78.056 Base-Backbone interact. energy: -0.821 local terms energy: -84.458996 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -23.492 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -131.602430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.602430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.602430 (E_RNA) where: Base-Base interactions energy: -60.695 where: short stacking energy: -47.805 Base-Backbone interact. energy: -0.985 local terms energy: -69.922249 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -0.534 tors. eta vs tors. theta energy: -6.807 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -202.618570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.618570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.618570 (E_RNA) where: Base-Base interactions energy: -124.732 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.238 local terms energy: -77.648952 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -114.449772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.449772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.449772 (E_RNA) where: Base-Base interactions energy: -50.946 where: short stacking energy: -39.113 Base-Backbone interact. energy: 0.249 local terms energy: -63.753199 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -6.799 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: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -110.994254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.994254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.994254 (E_RNA) where: Base-Base interactions energy: -39.146 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.193 local terms energy: -71.654675 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -102.396208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.396208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.396208 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -34.100 Base-Backbone interact. energy: -0.205 local terms energy: -65.628911 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -363.282627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.282627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.282627 (E_RNA) where: Base-Base interactions energy: -244.871 where: short stacking energy: -115.137 Base-Backbone interact. energy: -0.357 local terms energy: -118.054261 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -34.091 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -327.837258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.837258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.837258 (E_RNA) where: Base-Base interactions energy: -219.941 where: short stacking energy: -96.032 Base-Backbone interact. energy: -0.006 local terms energy: -107.889579 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -328.751693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.751693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.751693 (E_RNA) where: Base-Base interactions energy: -215.267 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.235 local terms energy: -113.249620 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -310.523322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.523322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.523322 (E_RNA) where: Base-Base interactions energy: -208.992 where: short stacking energy: -81.157 Base-Backbone interact. energy: -1.264 local terms energy: -100.267524 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -133.410458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.410458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.410458 (E_RNA) where: Base-Base interactions energy: -53.057 where: short stacking energy: -50.318 Base-Backbone interact. energy: 1.860 local terms energy: -82.213109 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -243.048376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.048376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.048376 (E_RNA) where: Base-Base interactions energy: -161.877 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.013 local terms energy: -81.158269 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -202.408331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.408331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.408331 (E_RNA) where: Base-Base interactions energy: -112.662 where: short stacking energy: -63.567 Base-Backbone interact. energy: -1.359 local terms energy: -88.387751 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -119.820884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.820884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.820884 (E_RNA) where: Base-Base interactions energy: -50.717 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.371 local terms energy: -68.733203 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -112.468883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.468883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.468883 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -39.663 Base-Backbone interact. energy: -0.312 local terms energy: -58.884166 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -106.708898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.708898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.708898 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -39.221 Base-Backbone interact. energy: 0.719 local terms energy: -62.618189 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -357.696090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.696090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.696090 (E_RNA) where: Base-Base interactions energy: -240.352 where: short stacking energy: -105.798 Base-Backbone interact. energy: -1.048 local terms energy: -116.296139 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -329.379354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.379354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.379354 (E_RNA) where: Base-Base interactions energy: -222.403 where: short stacking energy: -100.956 Base-Backbone interact. energy: -1.186 local terms energy: -105.790695 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -318.851162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.851162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.851162 (E_RNA) where: Base-Base interactions energy: -218.562 where: short stacking energy: -97.048 Base-Backbone interact. energy: -0.054 local terms energy: -100.234898 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -310.895525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.895525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.895525 (E_RNA) where: Base-Base interactions energy: -211.372 where: short stacking energy: -88.227 Base-Backbone interact. energy: -0.919 local terms energy: -98.604125 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -23.462 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -142.525290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.525290 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.152 local terms energy: -76.669873 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -205.197480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.197480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.197480 (E_RNA) where: Base-Base interactions energy: -126.538 where: short stacking energy: -66.887 Base-Backbone interact. energy: -0.100 local terms energy: -78.558844 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -207.323943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.323943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.323943 (E_RNA) where: Base-Base interactions energy: -115.323 where: short stacking energy: -58.912 Base-Backbone interact. energy: -1.242 local terms energy: -90.759102 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -19.208 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: 35 Temperature: 1.250000 Total energy: -131.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.769753 (E_RNA) where: Base-Base interactions energy: -54.334 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.314 local terms energy: -77.121878 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -113.078053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.078053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.078053 (E_RNA) where: Base-Base interactions energy: -43.035 where: short stacking energy: -31.208 Base-Backbone interact. energy: -1.816 local terms energy: -68.226566 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -98.965661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.965661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.965661 (E_RNA) where: Base-Base interactions energy: -37.153 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.388 local terms energy: -61.424599 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -360.671217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.671217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.671217 (E_RNA) where: Base-Base interactions energy: -242.379 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.079 local terms energy: -118.213085 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -33.796 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -326.275883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.275883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.275883 (E_RNA) where: Base-Base interactions energy: -220.835 where: short stacking energy: -97.494 Base-Backbone interact. energy: -0.091 local terms energy: -105.349431 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -27.469 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -317.460163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.460163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.460163 (E_RNA) where: Base-Base interactions energy: -214.131 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.220 local terms energy: -103.108451 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -304.908153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.908153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.908153 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.458 local terms energy: -94.130880 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -232.322314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.322314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.322314 (E_RNA) where: Base-Base interactions energy: -151.176 where: short stacking energy: -72.616 Base-Backbone interact. energy: 1.873 local terms energy: -83.018950 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -128.748404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.748404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.748404 (E_RNA) where: Base-Base interactions energy: -54.743 where: short stacking energy: -51.705 Base-Backbone interact. energy: -0.202 local terms energy: -73.804163 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -211.685854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.685854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.685854 (E_RNA) where: Base-Base interactions energy: -127.407 where: short stacking energy: -60.464 Base-Backbone interact. energy: 0.458 local terms energy: -84.737522 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -137.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.456376 (E_RNA) where: Base-Base interactions energy: -69.035 where: short stacking energy: -57.980 Base-Backbone interact. energy: -1.349 local terms energy: -67.072357 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -111.837008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.837008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.837008 (E_RNA) where: Base-Base interactions energy: -49.810 where: short stacking energy: -44.522 Base-Backbone interact. energy: 0.007 local terms energy: -62.033320 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -117.846611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.846611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.846611 (E_RNA) where: Base-Base interactions energy: -53.457 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.044 local terms energy: -64.345519 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -352.312520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.312520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312520 (E_RNA) where: Base-Base interactions energy: -239.956 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.395 local terms energy: -111.961563 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -18.938 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -329.525070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.525070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.525070 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.677 local terms energy: -110.107367 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -315.303766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.303766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.303766 (E_RNA) where: Base-Base interactions energy: -215.503 where: short stacking energy: -90.414 Base-Backbone interact. energy: -1.398 local terms energy: -98.402691 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -314.512986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.512986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.512986 (E_RNA) where: Base-Base interactions energy: -217.004 where: short stacking energy: -94.262 Base-Backbone interact. energy: -0.077 local terms energy: -97.431379 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -236.652888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.652888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.652888 (E_RNA) where: Base-Base interactions energy: -128.365 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.013 local terms energy: -108.274734 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -222.102626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.102626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.102626 (E_RNA) where: Base-Base interactions energy: -132.800 where: short stacking energy: -70.029 Base-Backbone interact. energy: -0.210 local terms energy: -89.092723 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -137.016908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.016908 (E_RNA) where: Base-Base interactions energy: -60.529 where: short stacking energy: -51.061 Base-Backbone interact. energy: -0.146 local terms energy: -76.341585 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -117.563637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.563637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.563637 (E_RNA) where: Base-Base interactions energy: -50.592 where: short stacking energy: -41.990 Base-Backbone interact. energy: 0.600 local terms energy: -67.571435 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -107.104392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.104392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.104392 (E_RNA) where: Base-Base interactions energy: -46.551 where: short stacking energy: -43.327 Base-Backbone interact. energy: 1.008 local terms energy: -61.561258 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -107.914889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.914889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.914889 (E_RNA) where: Base-Base interactions energy: -40.581 where: short stacking energy: -34.207 Base-Backbone interact. energy: 0.643 local terms energy: -67.976749 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -1.627 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -331.225454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.225454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.225454 (E_RNA) where: Base-Base interactions energy: -228.808 where: short stacking energy: -105.403 Base-Backbone interact. energy: 0.407 local terms energy: -102.823748 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -24.037 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -350.956755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.956755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.956755 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -105.260 Base-Backbone interact. energy: -0.973 local terms energy: -120.560799 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -32.619 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -315.545002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.545002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.545002 (E_RNA) where: Base-Base interactions energy: -219.676 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.180 local terms energy: -95.688968 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -309.464397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.464397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.464397 (E_RNA) where: Base-Base interactions energy: -212.452 where: short stacking energy: -87.917 Base-Backbone interact. energy: -0.438 local terms energy: -96.574721 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -225.173195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.173195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.173195 (E_RNA) where: Base-Base interactions energy: -130.134 where: short stacking energy: -84.060 Base-Backbone interact. energy: 0.040 local terms energy: -95.079242 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -217.411450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.411450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.411450 (E_RNA) where: Base-Base interactions energy: -124.665 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.335 local terms energy: -92.411642 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -121.002996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.002996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.002996 (E_RNA) where: Base-Base interactions energy: -44.800 where: short stacking energy: -44.800 Base-Backbone interact. energy: 0.144 local terms energy: -76.347351 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -117.154492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.154492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.154492 (E_RNA) where: Base-Base interactions energy: -59.625 where: short stacking energy: -37.608 Base-Backbone interact. energy: 0.075 local terms energy: -57.603671 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -100.629225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.629225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.629225 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -23.406 Base-Backbone interact. energy: -2.292 local terms energy: -61.554900 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -140.624226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.624226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.624226 (E_RNA) where: Base-Base interactions energy: -74.751 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.534 local terms energy: -65.338868 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -335.673200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.673200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.673200 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.002 local terms energy: -108.480479 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -354.768416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.768416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.768416 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -108.488 Base-Backbone interact. energy: -1.304 local terms energy: -113.550529 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -316.734447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.734447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.734447 (E_RNA) where: Base-Base interactions energy: -213.445 where: short stacking energy: -94.402 Base-Backbone interact. energy: -1.561 local terms energy: -101.728269 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -27.068 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -310.227515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.227515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.227515 (E_RNA) where: Base-Base interactions energy: -208.686 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.263 local terms energy: -101.278538 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -221.646241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.646241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.646241 (E_RNA) where: Base-Base interactions energy: -131.097 where: short stacking energy: -61.530 Base-Backbone interact. energy: 0.854 local terms energy: -91.402899 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -197.911959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.911959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.911959 (E_RNA) where: Base-Base interactions energy: -115.432 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.084 local terms energy: -82.396315 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -138.534339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.534339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.534339 (E_RNA) where: Base-Base interactions energy: -66.604 where: short stacking energy: -46.401 Base-Backbone interact. energy: -1.155 local terms energy: -70.775017 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -9.376 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -109.253946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.253946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.253946 (E_RNA) where: Base-Base interactions energy: -36.034 where: short stacking energy: -33.524 Base-Backbone interact. energy: -0.204 local terms energy: -73.015406 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -2.702 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -116.446719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.446719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.446719 (E_RNA) where: Base-Base interactions energy: -48.604 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.655 local terms energy: -67.187108 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.270 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -105.422471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.422471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.422471 (E_RNA) where: Base-Base interactions energy: -37.982 where: short stacking energy: -33.724 Base-Backbone interact. energy: -1.101 local terms energy: -66.339313 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -360.592686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.592686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.592686 (E_RNA) where: Base-Base interactions energy: -243.056 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.033 local terms energy: -117.504015 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -332.970155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.970155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.970155 (E_RNA) where: Base-Base interactions energy: -229.241 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.008 local terms energy: -103.721297 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -15.034 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -315.960495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.960495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.960495 (E_RNA) where: Base-Base interactions energy: -217.104 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.148 local terms energy: -98.708710 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -29.231 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -316.385285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.385285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.385285 (E_RNA) where: Base-Base interactions energy: -214.595 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.029 local terms energy: -101.761659 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -230.349060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.349060 (E_RNA) where: Base-Base interactions energy: -145.249 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.297 local terms energy: -84.803437 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -16.790 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -242.118036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.118036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.118036 (E_RNA) where: Base-Base interactions energy: -155.433 where: short stacking energy: -85.540 Base-Backbone interact. energy: -0.287 local terms energy: -86.397151 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -137.059286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.059286 (E_RNA) where: Base-Base interactions energy: -66.353 where: short stacking energy: -58.347 Base-Backbone interact. energy: -0.343 local terms energy: -70.363571 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -2.811 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: 40 Temperature: 1.250000 Total energy: -120.413961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.413961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.413961 (E_RNA) where: Base-Base interactions energy: -47.544 where: short stacking energy: -47.388 Base-Backbone interact. energy: -0.219 local terms energy: -72.650382 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -108.050959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.050959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.050959 (E_RNA) where: Base-Base interactions energy: -46.217 where: short stacking energy: -47.215 Base-Backbone interact. energy: -1.096 local terms energy: -60.738239 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -113.883744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.883744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.883744 (E_RNA) where: Base-Base interactions energy: -43.809 where: short stacking energy: -41.215 Base-Backbone interact. energy: -0.151 local terms energy: -69.923611 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -354.116457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.116457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.116457 (E_RNA) where: Base-Base interactions energy: -239.940 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.727 local terms energy: -113.449248 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -335.191231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.191231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.191231 (E_RNA) where: Base-Base interactions energy: -220.744 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.002 local terms energy: -114.445454 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -324.481602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.481602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.481602 (E_RNA) where: Base-Base interactions energy: -223.744 where: short stacking energy: -98.875 Base-Backbone interact. energy: -0.090 local terms energy: -100.647990 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -305.587613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.587613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.587613 (E_RNA) where: Base-Base interactions energy: -206.244 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.680 local terms energy: -98.663453 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -241.161553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.161553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.161553 (E_RNA) where: Base-Base interactions energy: -159.440 where: short stacking energy: -84.092 Base-Backbone interact. energy: 0.063 local terms energy: -81.784321 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -205.547427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.547427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.547427 (E_RNA) where: Base-Base interactions energy: -125.601 where: short stacking energy: -72.574 Base-Backbone interact. energy: -0.075 local terms energy: -79.871475 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -128.691355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.691355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.691355 (E_RNA) where: Base-Base interactions energy: -55.659 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.115 local terms energy: -72.917215 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -125.138808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.138808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.138808 (E_RNA) where: Base-Base interactions energy: -47.621 where: short stacking energy: -44.793 Base-Backbone interact. energy: -0.483 local terms energy: -77.034667 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -7.743 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -107.022535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.022535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.022535 (E_RNA) where: Base-Base interactions energy: -47.682 where: short stacking energy: -45.064 Base-Backbone interact. energy: -0.221 local terms energy: -59.118595 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -8.108 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -111.929161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.929161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.929161 (E_RNA) where: Base-Base interactions energy: -42.042 where: short stacking energy: -33.040 Base-Backbone interact. energy: -0.177 local terms energy: -69.710149 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -338.951725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.951725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.951725 (E_RNA) where: Base-Base interactions energy: -228.178 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.009 local terms energy: -110.764988 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -26.816 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -342.946835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.946835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.946835 (E_RNA) where: Base-Base interactions energy: -231.538 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.551 local terms energy: -110.858056 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -322.491001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.491001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.491001 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.107 local terms energy: -98.619497 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -20.814 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: 42 Temperature: 1.050000 Total energy: -301.784532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.784532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.784532 (E_RNA) where: Base-Base interactions energy: -208.060 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.174 local terms energy: -93.550587 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -228.292451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.292451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.292451 (E_RNA) where: Base-Base interactions energy: -139.655 where: short stacking energy: -76.611 Base-Backbone interact. energy: -0.309 local terms energy: -88.328196 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -18.669 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: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -218.913137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.913137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.913137 (E_RNA) where: Base-Base interactions energy: -134.889 where: short stacking energy: -62.032 Base-Backbone interact. energy: -1.139 local terms energy: -82.885874 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -113.868618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.868618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.868618 (E_RNA) where: Base-Base interactions energy: -40.402 where: short stacking energy: -38.672 Base-Backbone interact. energy: 1.514 local terms energy: -74.980952 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -1.635 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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -110.065098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.065098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.065098 (E_RNA) where: Base-Base interactions energy: -39.798 where: short stacking energy: -36.194 Base-Backbone interact. energy: 0.530 local terms energy: -70.797222 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -141.186684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.186684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.186684 (E_RNA) where: Base-Base interactions energy: -63.760 where: short stacking energy: -51.137 Base-Backbone interact. energy: -0.415 local terms energy: -77.012225 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -13.686 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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -98.895099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.895099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.895099 (E_RNA) where: Base-Base interactions energy: -32.608 where: short stacking energy: -27.246 Base-Backbone interact. energy: -0.535 local terms energy: -65.751620 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: 3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -339.549089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.549089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.549089 (E_RNA) where: Base-Base interactions energy: -228.606 where: short stacking energy: -103.077 Base-Backbone interact. energy: -0.563 local terms energy: -110.380180 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -327.006263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.006263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.006263 (E_RNA) where: Base-Base interactions energy: -216.000 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.294 local terms energy: -110.712284 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -343.895830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.895830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.895830 (E_RNA) where: Base-Base interactions energy: -236.566 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.002 local terms energy: -107.327322 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -314.591747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.591747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.591747 (E_RNA) where: Base-Base interactions energy: -222.515 where: short stacking energy: -96.730 Base-Backbone interact. energy: -0.105 local terms energy: -91.971871 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -223.570379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.570379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.570379 (E_RNA) where: Base-Base interactions energy: -138.872 where: short stacking energy: -73.401 Base-Backbone interact. energy: -0.248 local terms energy: -84.451136 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -18.267 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -227.052821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.052821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.052821 (E_RNA) where: Base-Base interactions energy: -140.551 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.024 local terms energy: -86.478194 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -122.799066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.799066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.799066 (E_RNA) where: Base-Base interactions energy: -57.264 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.212 local terms energy: -65.323867 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -9.290 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -139.260857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.260857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.260857 (E_RNA) where: Base-Base interactions energy: -48.784 where: short stacking energy: -48.784 Base-Backbone interact. energy: -1.701 local terms energy: -88.776091 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -11.662 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -113.436262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.436262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.436262 (E_RNA) where: Base-Base interactions energy: -50.457 where: short stacking energy: -37.304 Base-Backbone interact. energy: -0.472 local terms energy: -62.506620 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: 0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -104.674124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.674124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.674124 (E_RNA) where: Base-Base interactions energy: -33.670 where: short stacking energy: -32.750 Base-Backbone interact. energy: 0.360 local terms energy: -71.364661 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -327.258138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.258138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.258138 (E_RNA) where: Base-Base interactions energy: -221.924 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.032 local terms energy: -105.301516 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -334.947606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947606 (E_RNA) where: Base-Base interactions energy: -226.485 where: short stacking energy: -105.623 Base-Backbone interact. energy: 1.040 local terms energy: -109.501790 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -351.979605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.979605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.979605 (E_RNA) where: Base-Base interactions energy: -233.091 where: short stacking energy: -110.839 Base-Backbone interact. energy: -2.306 local terms energy: -116.582299 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -32.967 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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -319.363990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.363990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.363990 (E_RNA) where: Base-Base interactions energy: -222.482 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.700 local terms energy: -96.182414 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -202.897650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.897650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.897650 (E_RNA) where: Base-Base interactions energy: -121.344 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.179 local terms energy: -81.374316 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -223.524999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.524999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.524999 (E_RNA) where: Base-Base interactions energy: -128.443 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.286 local terms energy: -94.795753 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -17.246 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: 44 Temperature: 1.200000 Total energy: -140.097533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.097533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.097533 (E_RNA) where: Base-Base interactions energy: -71.393 where: short stacking energy: -48.577 Base-Backbone interact. energy: -1.845 local terms energy: -66.859595 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -10.270 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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -116.798296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.798296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.798296 (E_RNA) where: Base-Base interactions energy: -57.450 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.801 local terms energy: -58.546738 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -130.169744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.169744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.169744 (E_RNA) where: Base-Base interactions energy: -75.288 where: short stacking energy: -37.825 Base-Backbone interact. energy: 1.469 local terms energy: -56.350426 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -2.112 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -107.634227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.634227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.634227 (E_RNA) where: Base-Base interactions energy: -47.338 where: short stacking energy: -35.257 Base-Backbone interact. energy: -0.372 local terms energy: -59.925034 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -340.950542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.950542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.950542 (E_RNA) where: Base-Base interactions energy: -230.092 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.214 local terms energy: -110.644509 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -353.715859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.715859 (E_RNA) where: Base-Base interactions energy: -238.612 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.944 local terms energy: -114.159863 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -331.524348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.524348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.524348 (E_RNA) where: Base-Base interactions energy: -225.527 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.481 local terms energy: -105.516605 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -312.435296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.435296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.435296 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.006 local terms energy: -89.088547 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -218.716004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.716004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.716004 (E_RNA) where: Base-Base interactions energy: -128.651 where: short stacking energy: -56.303 Base-Backbone interact. energy: -0.284 local terms energy: -89.780697 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -14.024 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -204.186466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.186466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.186466 (E_RNA) where: Base-Base interactions energy: -120.960 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.108 local terms energy: -83.118104 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -16.092 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -139.354707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.354707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.354707 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -50.609 Base-Backbone interact. energy: -0.402 local terms energy: -67.277291 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -11.321 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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -133.480084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.480084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.480084 (E_RNA) where: Base-Base interactions energy: -57.317 where: short stacking energy: -44.401 Base-Backbone interact. energy: -0.439 local terms energy: -75.723819 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -174.393946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.393946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.393946 (E_RNA) where: Base-Base interactions energy: -98.043 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.294 local terms energy: -76.057429 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -96.963229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.963229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.963229 (E_RNA) where: Base-Base interactions energy: -35.166 where: short stacking energy: -24.761 Base-Backbone interact. energy: -0.808 local terms energy: -60.989059 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -11.846 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: 46 Temperature: 0.900000 Total energy: -360.776485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.776485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.776485 (E_RNA) where: Base-Base interactions energy: -240.587 where: short stacking energy: -109.473 Base-Backbone interact. energy: -1.590 local terms energy: -118.599617 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -326.855689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.855689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.855689 (E_RNA) where: Base-Base interactions energy: -218.936 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.333 local terms energy: -107.586909 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -317.647969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.647969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.647969 (E_RNA) where: Base-Base interactions energy: -217.322 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.233 local terms energy: -100.093065 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -31.655 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -313.795156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.795156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.795156 (E_RNA) where: Base-Base interactions energy: -207.564 where: short stacking energy: -92.963 Base-Backbone interact. energy: -0.280 local terms energy: -105.950275 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -202.215683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.215683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.215683 (E_RNA) where: Base-Base interactions energy: -120.558 where: short stacking energy: -58.934 Base-Backbone interact. energy: -0.788 local terms energy: -80.869322 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -223.415607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.415607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.415607 (E_RNA) where: Base-Base interactions energy: -136.404 where: short stacking energy: -83.271 Base-Backbone interact. energy: 0.731 local terms energy: -87.741999 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -125.700649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.700649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.700649 (E_RNA) where: Base-Base interactions energy: -56.457 where: short stacking energy: -37.492 Base-Backbone interact. energy: 0.617 local terms energy: -69.860120 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -1.443 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: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -120.816033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.816033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.816033 (E_RNA) where: Base-Base interactions energy: -51.864 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.352 local terms energy: -68.600229 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -5.549 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -192.758711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.758711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.758711 (E_RNA) where: Base-Base interactions energy: -116.599 where: short stacking energy: -58.109 Base-Backbone interact. energy: -0.428 local terms energy: -75.730925 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -11.079 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -103.829949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.829949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.829949 (E_RNA) where: Base-Base interactions energy: -44.041 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.420 local terms energy: -59.368104 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: 3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -360.594674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.594674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.594674 (E_RNA) where: Base-Base interactions energy: -242.544 where: short stacking energy: -108.495 Base-Backbone interact. energy: -1.227 local terms energy: -116.822970 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -330.337305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.337305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.337305 (E_RNA) where: Base-Base interactions energy: -221.453 where: short stacking energy: -100.618 Base-Backbone interact. energy: -0.675 local terms energy: -108.208948 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -25.216 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -324.849592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.849592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.849592 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -97.248 Base-Backbone interact. energy: -0.318 local terms energy: -103.575431 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -301.261892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.261892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.261892 (E_RNA) where: Base-Base interactions energy: -208.916 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.541 local terms energy: -91.805279 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -216.425931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.425931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.425931 (E_RNA) where: Base-Base interactions energy: -128.631 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.195 local terms energy: -87.600374 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -205.228689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.228689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.228689 (E_RNA) where: Base-Base interactions energy: -119.083 where: short stacking energy: -61.572 Base-Backbone interact. energy: -0.153 local terms energy: -85.992173 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -140.456522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.456522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.456522 (E_RNA) where: Base-Base interactions energy: -59.693 where: short stacking energy: -57.791 Base-Backbone interact. energy: -0.449 local terms energy: -80.314629 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -9.345 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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -200.777835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.777835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.777835 (E_RNA) where: Base-Base interactions energy: -117.510 where: short stacking energy: -60.706 Base-Backbone interact. energy: -0.146 local terms energy: -83.122596 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -105.459921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.459921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459921 (E_RNA) where: Base-Base interactions energy: -37.120 where: short stacking energy: -25.567 Base-Backbone interact. energy: 0.177 local terms energy: -68.516968 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -101.540288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.540288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.540288 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.304 local terms energy: -68.605077 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -13.792 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: 48 Temperature: 0.900000 Total energy: -359.437527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.437527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.437527 (E_RNA) where: Base-Base interactions energy: -241.646 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.787 local terms energy: -117.005234 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -31.907 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: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -320.765860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.765860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.765860 (E_RNA) where: Base-Base interactions energy: -225.776 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.410 local terms energy: -94.579920 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -312.959771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.959771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.959771 (E_RNA) where: Base-Base interactions energy: -213.082 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.093 local terms energy: -99.784556 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -315.366496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.366496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.366496 (E_RNA) where: Base-Base interactions energy: -221.122 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.585 local terms energy: -93.659387 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -216.108913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.108913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.108913 (E_RNA) where: Base-Base interactions energy: -129.828 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.362 local terms energy: -85.918881 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -17.903 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -187.427437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.427437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.427437 (E_RNA) where: Base-Base interactions energy: -97.802 where: short stacking energy: -62.210 Base-Backbone interact. energy: -0.111 local terms energy: -89.513957 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -203.404710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.404710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.404710 (E_RNA) where: Base-Base interactions energy: -116.570 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.020 local terms energy: -86.814560 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -155.375201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.375201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.375201 (E_RNA) where: Base-Base interactions energy: -83.420 where: short stacking energy: -61.041 Base-Backbone interact. energy: -0.098 local terms energy: -71.857649 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -106.010224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.010224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.010224 (E_RNA) where: Base-Base interactions energy: -47.126 where: short stacking energy: -43.620 Base-Backbone interact. energy: -0.934 local terms energy: -57.950189 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -114.724394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.724394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.724394 (E_RNA) where: Base-Base interactions energy: -53.747 where: short stacking energy: -36.726 Base-Backbone interact. energy: -0.215 local terms energy: -60.762160 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -354.737520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.737520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.737520 (E_RNA) where: Base-Base interactions energy: -247.989 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.579 local terms energy: -106.169593 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -34.105 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -324.724413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.724413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.724413 (E_RNA) where: Base-Base interactions energy: -223.650 where: short stacking energy: -98.216 Base-Backbone interact. energy: -0.286 local terms energy: -100.788400 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -317.656970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.656970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656970 (E_RNA) where: Base-Base interactions energy: -216.478 where: short stacking energy: -91.616 Base-Backbone interact. energy: -0.111 local terms energy: -101.068485 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -324.756870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.756870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.756870 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -98.250 Base-Backbone interact. energy: 0.528 local terms energy: -102.982120 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -243.071238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.071238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.071238 (E_RNA) where: Base-Base interactions energy: -147.579 where: short stacking energy: -71.782 Base-Backbone interact. energy: -0.600 local terms energy: -94.892132 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -276.217737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.217737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.217737 (E_RNA) where: Base-Base interactions energy: -170.034 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.157 local terms energy: -106.027111 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -135.963243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.963243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.963243 (E_RNA) where: Base-Base interactions energy: -73.555 where: short stacking energy: -40.408 Base-Backbone interact. energy: 0.814 local terms energy: -63.221801 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.135 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -156.389463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.389463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.389463 (E_RNA) where: Base-Base interactions energy: -78.585 where: short stacking energy: -47.349 Base-Backbone interact. energy: 1.000 local terms energy: -78.804700 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -13.906 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -146.026600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.026600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.026600 (E_RNA) where: Base-Base interactions energy: -72.621 where: short stacking energy: -34.821 Base-Backbone interact. energy: -0.515 local terms energy: -72.890735 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -109.073114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.073114 (E_RNA) where: Base-Base interactions energy: -46.004 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.154 local terms energy: -62.915628 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -8.914 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: 50 Temperature: 0.900000 Total energy: -354.577857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.577857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.577857 (E_RNA) where: Base-Base interactions energy: -242.116 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.049 local terms energy: -112.412593 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -331.548765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.548765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.548765 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.327 local terms energy: -102.886580 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -322.230057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.230057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.230057 (E_RNA) where: Base-Base interactions energy: -219.912 where: short stacking energy: -102.787 Base-Backbone interact. energy: -1.033 local terms energy: -101.284984 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -308.366958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.366958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.366958 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.271 local terms energy: -84.918581 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -286.275950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.275950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.275950 (E_RNA) where: Base-Base interactions energy: -185.186 where: short stacking energy: -86.401 Base-Backbone interact. energy: 0.126 local terms energy: -101.216195 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -22.025 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -205.713130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.713130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.713130 (E_RNA) where: Base-Base interactions energy: -120.047 where: short stacking energy: -72.529 Base-Backbone interact. energy: -0.387 local terms energy: -85.278450 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -176.629425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.629425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.629425 (E_RNA) where: Base-Base interactions energy: -88.810 where: short stacking energy: -59.485 Base-Backbone interact. energy: -0.446 local terms energy: -87.373912 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -8.424 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -115.538104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.538104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.538104 (E_RNA) where: Base-Base interactions energy: -41.547 where: short stacking energy: -31.483 Base-Backbone interact. energy: -1.016 local terms energy: -72.974852 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -120.126005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.126005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.126005 (E_RNA) where: Base-Base interactions energy: -47.438 where: short stacking energy: -35.231 Base-Backbone interact. energy: -0.602 local terms energy: -72.086588 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -111.988459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.988459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.988459 (E_RNA) where: Base-Base interactions energy: -44.091 where: short stacking energy: -40.672 Base-Backbone interact. energy: 1.177 local terms energy: -69.073963 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -353.682046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.682046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.682046 (E_RNA) where: Base-Base interactions energy: -249.788 where: short stacking energy: -107.223 Base-Backbone interact. energy: -1.850 local terms energy: -102.043430 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -328.942658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.942658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.942658 (E_RNA) where: Base-Base interactions energy: -225.580 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.297 local terms energy: -103.065278 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -324.167496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.167496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.167496 (E_RNA) where: Base-Base interactions energy: -220.192 where: short stacking energy: -98.494 Base-Backbone interact. energy: -0.907 local terms energy: -103.068333 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -315.586182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.586182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.586182 (E_RNA) where: Base-Base interactions energy: -214.625 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.117 local terms energy: -100.844319 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -275.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.716688 (E_RNA) where: Base-Base interactions energy: -182.942 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.143 local terms energy: -92.631340 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -185.716085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.716085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.716085 (E_RNA) where: Base-Base interactions energy: -107.253 where: short stacking energy: -54.422 Base-Backbone interact. energy: -1.740 local terms energy: -76.722696 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -9.422 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -220.686669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.686669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.686669 (E_RNA) where: Base-Base interactions energy: -133.941 where: short stacking energy: -76.559 Base-Backbone interact. energy: -0.448 local terms energy: -86.297867 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -130.725490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.725490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.725490 (E_RNA) where: Base-Base interactions energy: -54.382 where: short stacking energy: -40.939 Base-Backbone interact. energy: -0.281 local terms energy: -76.062245 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -115.221718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.221718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.221718 (E_RNA) where: Base-Base interactions energy: -60.723 where: short stacking energy: -40.959 Base-Backbone interact. energy: -0.154 local terms energy: -54.345025 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -11.182 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -124.768960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.768960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.768960 (E_RNA) where: Base-Base interactions energy: -59.353 where: short stacking energy: -44.558 Base-Backbone interact. energy: 1.339 local terms energy: -66.755168 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -13.352 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -331.941357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.941357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.941357 (E_RNA) where: Base-Base interactions energy: -222.926 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.317 local terms energy: -108.699030 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -351.987453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.987453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987453 (E_RNA) where: Base-Base interactions energy: -240.989 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.464 local terms energy: -110.534399 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -312.534706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.534706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.534706 (E_RNA) where: Base-Base interactions energy: -205.300 where: short stacking energy: -89.943 Base-Backbone interact. energy: -1.495 local terms energy: -105.739441 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -307.466704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.466704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.466704 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.006 local terms energy: -91.226266 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -271.603115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.603115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.603115 (E_RNA) where: Base-Base interactions energy: -185.752 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.479 local terms energy: -85.372263 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -179.577762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.577762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.577762 (E_RNA) where: Base-Base interactions energy: -100.732 where: short stacking energy: -61.904 Base-Backbone interact. energy: -0.692 local terms energy: -78.153387 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -197.886136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.886136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.886136 (E_RNA) where: Base-Base interactions energy: -112.897 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.089 local terms energy: -84.899889 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -15.883 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -116.143232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.143232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.143232 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -41.097 Base-Backbone interact. energy: -0.004 local terms energy: -70.710728 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -120.862338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.862338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.862338 (E_RNA) where: Base-Base interactions energy: -46.321 where: short stacking energy: -42.380 Base-Backbone interact. energy: 0.317 local terms energy: -74.858424 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -11.558 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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -107.903330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.903330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.903330 (E_RNA) where: Base-Base interactions energy: -48.555 where: short stacking energy: -48.555 Base-Backbone interact. energy: -0.039 local terms energy: -59.309057 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -341.698993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.698993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.698993 (E_RNA) where: Base-Base interactions energy: -236.566 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.059 local terms energy: -105.074692 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -346.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.472205 (E_RNA) where: Base-Base interactions energy: -234.619 where: short stacking energy: -108.374 Base-Backbone interact. energy: -0.111 local terms energy: -111.742859 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -304.155502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.155502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.155502 (E_RNA) where: Base-Base interactions energy: -205.717 where: short stacking energy: -91.107 Base-Backbone interact. energy: -0.061 local terms energy: -98.377346 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -320.870502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.870502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.870502 (E_RNA) where: Base-Base interactions energy: -219.305 where: short stacking energy: -104.036 Base-Backbone interact. energy: 0.631 local terms energy: -102.195924 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -25.917 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: 53 Temperature: 1.100000 Total energy: -287.245952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.245952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.245952 (E_RNA) where: Base-Base interactions energy: -190.176 where: short stacking energy: -86.844 Base-Backbone interact. energy: 0.590 local terms energy: -97.660708 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -207.648886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.648886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.648886 (E_RNA) where: Base-Base interactions energy: -118.667 where: short stacking energy: -53.647 Base-Backbone interact. energy: -0.327 local terms energy: -88.654888 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -11.661 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -191.076375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.076375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.076375 (E_RNA) where: Base-Base interactions energy: -111.667 where: short stacking energy: -69.663 Base-Backbone interact. energy: -2.130 local terms energy: -77.279811 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -121.370637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.370637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.370637 (E_RNA) where: Base-Base interactions energy: -59.193 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.808 local terms energy: -61.370015 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -111.855877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.855877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.855877 (E_RNA) where: Base-Base interactions energy: -37.170 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.715 local terms energy: -73.970459 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -109.392622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.392622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.392622 (E_RNA) where: Base-Base interactions energy: -53.973 where: short stacking energy: -35.601 Base-Backbone interact. energy: 0.302 local terms energy: -55.722188 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -0.557 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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -356.692313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.692313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.692313 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -109.313 Base-Backbone interact. energy: -1.298 local terms energy: -111.623854 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -331.640186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.640186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.640186 (E_RNA) where: Base-Base interactions energy: -223.461 where: short stacking energy: -100.500 Base-Backbone interact. energy: -0.083 local terms energy: -108.096575 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -312.905275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.905275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.905275 (E_RNA) where: Base-Base interactions energy: -214.254 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.091 local terms energy: -98.559852 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -301.184383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.184383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.184383 (E_RNA) where: Base-Base interactions energy: -203.101 where: short stacking energy: -87.780 Base-Backbone interact. energy: 0.871 local terms energy: -98.954443 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -269.515971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.515971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.515971 (E_RNA) where: Base-Base interactions energy: -175.533 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.512 local terms energy: -93.471006 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -220.238018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.238018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.238018 (E_RNA) where: Base-Base interactions energy: -123.115 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.401 local terms energy: -96.721990 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -161.687213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.687213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.687213 (E_RNA) where: Base-Base interactions energy: -86.684 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.084 local terms energy: -74.919549 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -188.059836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.059836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.059836 (E_RNA) where: Base-Base interactions energy: -119.215 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.267 local terms energy: -68.577981 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -104.427057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.427057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.427057 (E_RNA) where: Base-Base interactions energy: -38.624 where: short stacking energy: -36.899 Base-Backbone interact. energy: -0.136 local terms energy: -65.667060 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -1.267 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: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -101.531123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.531123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.531123 (E_RNA) where: Base-Base interactions energy: -37.996 where: short stacking energy: -27.733 Base-Backbone interact. energy: -0.276 local terms energy: -63.259137 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -356.805612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.805612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.805612 (E_RNA) where: Base-Base interactions energy: -242.006 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.005 local terms energy: -114.794347 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -330.002420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.002420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.002420 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -99.599 Base-Backbone interact. energy: 0.183 local terms energy: -102.663207 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -26.685 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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -316.521588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.521588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.521588 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.548 local terms energy: -102.929645 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -297.937396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.937396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.937396 (E_RNA) where: Base-Base interactions energy: -213.910 where: short stacking energy: -88.960 Base-Backbone interact. energy: 0.173 local terms energy: -84.200758 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -320.361341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.361341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.361341 (E_RNA) where: Base-Base interactions energy: -214.484 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.417 local terms energy: -105.460882 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -162.685817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.685817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.685817 (E_RNA) where: Base-Base interactions energy: -75.762 where: short stacking energy: -49.388 Base-Backbone interact. energy: -0.093 local terms energy: -86.830527 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -198.332982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.332982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332982 (E_RNA) where: Base-Base interactions energy: -109.721 where: short stacking energy: -58.590 Base-Backbone interact. energy: -0.177 local terms energy: -88.435276 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -8.903 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -163.692202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.692202 (E_RNA) where: Base-Base interactions energy: -95.319 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.311 local terms energy: -68.061912 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.210 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -108.863005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.863005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.863005 (E_RNA) where: Base-Base interactions energy: -41.997 where: short stacking energy: -30.445 Base-Backbone interact. energy: -0.913 local terms energy: -65.953161 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -1.132 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: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -101.520131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.520131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.520131 (E_RNA) where: Base-Base interactions energy: -43.709 where: short stacking energy: -35.252 Base-Backbone interact. energy: -0.154 local terms energy: -57.656909 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -349.209911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.209911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.209911 (E_RNA) where: Base-Base interactions energy: -233.812 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.010 local terms energy: -115.388443 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -333.205234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.205234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.205234 (E_RNA) where: Base-Base interactions energy: -222.726 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.715 local terms energy: -109.764408 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -290.018183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.018183 (E_RNA) where: Base-Base interactions energy: -195.898 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.137 local terms energy: -93.983358 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -298.707664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.707664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.707664 (E_RNA) where: Base-Base interactions energy: -204.061 where: short stacking energy: -92.029 Base-Backbone interact. energy: -0.318 local terms energy: -94.328519 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -25.110 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -325.884937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.884937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.884937 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.216 local terms energy: -109.725192 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -218.850018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.850018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.850018 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -69.525 Base-Backbone interact. energy: -0.048 local terms energy: -79.740317 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -16.657 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -187.788508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.788508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.788508 (E_RNA) where: Base-Base interactions energy: -107.010 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.079 local terms energy: -80.700010 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -15.022 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -178.286463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.286463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.286463 (E_RNA) where: Base-Base interactions energy: -93.999 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.823 local terms energy: -83.464930 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -14.544 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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -107.681422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.681422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.681422 (E_RNA) where: Base-Base interactions energy: -41.180 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.517 local terms energy: -65.983869 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -114.651650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.651650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.651650 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -34.015 Base-Backbone interact. energy: 0.405 local terms energy: -68.490915 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: 3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -356.681398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.681398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681398 (E_RNA) where: Base-Base interactions energy: -243.513 where: short stacking energy: -113.168 Base-Backbone interact. energy: -1.113 local terms energy: -112.054910 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -338.221284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.221284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.221284 (E_RNA) where: Base-Base interactions energy: -229.257 where: short stacking energy: -106.017 Base-Backbone interact. energy: -0.506 local terms energy: -108.458734 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -288.790015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.790015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.790015 (E_RNA) where: Base-Base interactions energy: -184.763 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.065 local terms energy: -103.961978 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -321.128829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.128829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.128829 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -97.249 Base-Backbone interact. energy: -0.770 local terms energy: -103.931546 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -316.579087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.579087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.579087 (E_RNA) where: Base-Base interactions energy: -215.213 where: short stacking energy: -95.228 Base-Backbone interact. energy: -0.111 local terms energy: -101.255977 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -245.732879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.732879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.732879 (E_RNA) where: Base-Base interactions energy: -158.234 where: short stacking energy: -70.671 Base-Backbone interact. energy: -0.102 local terms energy: -87.396881 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -131.486640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.486640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.486640 (E_RNA) where: Base-Base interactions energy: -44.767 where: short stacking energy: -44.767 Base-Backbone interact. energy: -0.261 local terms energy: -86.457974 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -10.635 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -133.225585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.225585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.225585 (E_RNA) where: Base-Base interactions energy: -68.425 where: short stacking energy: -50.832 Base-Backbone interact. energy: 0.602 local terms energy: -65.402804 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -107.069129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.069129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.069129 (E_RNA) where: Base-Base interactions energy: -38.744 where: short stacking energy: -37.413 Base-Backbone interact. energy: -0.300 local terms energy: -68.024746 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -110.180899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.180899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.180899 (E_RNA) where: Base-Base interactions energy: -37.827 where: short stacking energy: -35.757 Base-Backbone interact. energy: -0.849 local terms energy: -71.504194 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.638 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -347.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.632669 (E_RNA) where: Base-Base interactions energy: -234.759 where: short stacking energy: -100.496 Base-Backbone interact. energy: -1.862 local terms energy: -111.011615 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -328.386757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.386757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.386757 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.689 local terms energy: -107.144370 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -33.111 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: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -349.605583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.605583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.605583 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.892 local terms energy: -109.866098 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -276.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.513663 (E_RNA) where: Base-Base interactions energy: -182.434 where: short stacking energy: -98.012 Base-Backbone interact. energy: -0.126 local terms energy: -93.953996 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -312.949807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.949807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.949807 (E_RNA) where: Base-Base interactions energy: -220.661 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.108 local terms energy: -92.180859 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -26.160 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: 58 Temperature: 1.150000 Total energy: -258.417145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.417145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.417145 (E_RNA) where: Base-Base interactions energy: -182.982 where: short stacking energy: -86.464 Base-Backbone interact. energy: 7.383 local terms energy: -82.817865 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -20.848 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -125.432806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.432806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.432806 (E_RNA) where: Base-Base interactions energy: -47.523 where: short stacking energy: -42.489 Base-Backbone interact. energy: -0.570 local terms energy: -77.340031 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -112.577001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.577001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.577001 (E_RNA) where: Base-Base interactions energy: -43.770 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.310 local terms energy: -68.496298 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -121.278725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.278725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.278725 (E_RNA) where: Base-Base interactions energy: -53.361 where: short stacking energy: -44.218 Base-Backbone interact. energy: 2.440 local terms energy: -70.357405 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -11.909 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: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -98.121044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.121044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.121044 (E_RNA) where: Base-Base interactions energy: -33.985 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.249 local terms energy: -63.887735 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: 1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -359.915162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.915162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.915162 (E_RNA) where: Base-Base interactions energy: -245.660 where: short stacking energy: -107.727 Base-Backbone interact. energy: -1.087 local terms energy: -113.168185 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -33.240 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -357.616967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.616967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.616967 (E_RNA) where: Base-Base interactions energy: -248.744 where: short stacking energy: -116.915 Base-Backbone interact. energy: -1.325 local terms energy: -107.548054 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -326.206707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.206707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.206707 (E_RNA) where: Base-Base interactions energy: -225.061 where: short stacking energy: -101.332 Base-Backbone interact. energy: -0.090 local terms energy: -101.055164 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -28.835 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -314.692801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.692801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.692801 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -98.372 Base-Backbone interact. energy: -0.893 local terms energy: -95.726606 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -262.143230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.143230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.143230 (E_RNA) where: Base-Base interactions energy: -165.135 where: short stacking energy: -85.925 Base-Backbone interact. energy: -0.010 local terms energy: -96.998376 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -271.396493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.396493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.396493 (E_RNA) where: Base-Base interactions energy: -176.910 where: short stacking energy: -68.991 Base-Backbone interact. energy: -0.378 local terms energy: -94.108998 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -138.422542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.422542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.422542 (E_RNA) where: Base-Base interactions energy: -62.716 where: short stacking energy: -49.697 Base-Backbone interact. energy: -0.162 local terms energy: -75.544695 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -122.495634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.495634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.495634 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -45.658 Base-Backbone interact. energy: -0.806 local terms energy: -76.232108 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -143.378324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.378324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.378324 (E_RNA) where: Base-Base interactions energy: -70.364 where: short stacking energy: -46.810 Base-Backbone interact. energy: 0.390 local terms energy: -73.404091 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -102.375321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.375321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.375321 (E_RNA) where: Base-Base interactions energy: -39.863 where: short stacking energy: -33.150 Base-Backbone interact. energy: -1.161 local terms energy: -61.351293 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -351.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.432035 (E_RNA) where: Base-Base interactions energy: -239.402 where: short stacking energy: -106.151 Base-Backbone interact. energy: -1.372 local terms energy: -110.657199 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -35.700 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -359.566046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.566046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.566046 (E_RNA) where: Base-Base interactions energy: -250.797 where: short stacking energy: -113.557 Base-Backbone interact. energy: -0.848 local terms energy: -107.920968 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -331.012771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.012771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.012771 (E_RNA) where: Base-Base interactions energy: -225.846 where: short stacking energy: -103.061 Base-Backbone interact. energy: -0.014 local terms energy: -105.152879 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -29.202 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: 60 Temperature: 1.050000 Total energy: -314.033808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.033808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.033808 (E_RNA) where: Base-Base interactions energy: -213.287 where: short stacking energy: -97.043 Base-Backbone interact. energy: 2.299 local terms energy: -103.045112 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -253.310700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.310700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.310700 (E_RNA) where: Base-Base interactions energy: -159.770 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.315 local terms energy: -93.225352 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -262.126863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.126863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.126863 (E_RNA) where: Base-Base interactions energy: -184.107 where: short stacking energy: -79.429 Base-Backbone interact. energy: 1.637 local terms energy: -79.656857 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -14.092 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -117.104504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.104504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.104504 (E_RNA) where: Base-Base interactions energy: -39.607 where: short stacking energy: -33.610 Base-Backbone interact. energy: -1.755 local terms energy: -75.742204 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -139.036061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.036061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.036061 (E_RNA) where: Base-Base interactions energy: -53.676 where: short stacking energy: -53.676 Base-Backbone interact. energy: -0.080 local terms energy: -85.279640 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -119.541402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.541402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.541402 (E_RNA) where: Base-Base interactions energy: -45.227 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.420 local terms energy: -73.894898 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -109.388619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.388619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.388619 (E_RNA) where: Base-Base interactions energy: -55.089 where: short stacking energy: -43.631 Base-Backbone interact. energy: -0.110 local terms energy: -54.189118 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -3.645 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: 61 Temperature: 0.900000 Total energy: -357.254719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.254719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254719 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -110.687 Base-Backbone interact. energy: -0.412 local terms energy: -118.928227 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -332.883060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.883060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.883060 (E_RNA) where: Base-Base interactions energy: -224.140 where: short stacking energy: -103.061 Base-Backbone interact. energy: -1.221 local terms energy: -107.522024 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -347.250276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.250276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.250276 (E_RNA) where: Base-Base interactions energy: -233.503 where: short stacking energy: -97.039 Base-Backbone interact. energy: -0.707 local terms energy: -113.040604 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -319.321297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.321297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.321297 (E_RNA) where: Base-Base interactions energy: -218.451 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.012 local terms energy: -100.858392 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -250.642409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.642409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.642409 (E_RNA) where: Base-Base interactions energy: -156.398 where: short stacking energy: -77.531 Base-Backbone interact. energy: 0.958 local terms energy: -95.202345 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -275.992427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.992427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.992427 (E_RNA) where: Base-Base interactions energy: -180.591 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.404 local terms energy: -94.997391 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -20.913 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -124.679632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.679632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.679632 (E_RNA) where: Base-Base interactions energy: -56.300 where: short stacking energy: -39.650 Base-Backbone interact. energy: -0.323 local terms energy: -68.056564 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -2.975 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -118.028359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.028359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.028359 (E_RNA) where: Base-Base interactions energy: -39.763 where: short stacking energy: -39.763 Base-Backbone interact. energy: -0.245 local terms energy: -78.020137 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -11.795 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -116.254533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.254533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.254533 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -30.187 Base-Backbone interact. energy: -0.347 local terms energy: -78.275126 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -113.223665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.223665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.223665 (E_RNA) where: Base-Base interactions energy: -48.117 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.405 local terms energy: -64.702180 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -6.831 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: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -360.086876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.086876 (E_RNA) where: Base-Base interactions energy: -246.307 where: short stacking energy: -108.690 Base-Backbone interact. energy: -2.468 local terms energy: -111.311506 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -329.682699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.682699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.682699 (E_RNA) where: Base-Base interactions energy: -220.543 where: short stacking energy: -103.071 Base-Backbone interact. energy: -0.357 local terms energy: -108.782926 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -350.554030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.554030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.554030 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.561 local terms energy: -114.366519 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -321.938191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.938191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.938191 (E_RNA) where: Base-Base interactions energy: -224.040 where: short stacking energy: -104.747 Base-Backbone interact. energy: 0.104 local terms energy: -98.001922 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -277.019983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.019983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.019983 (E_RNA) where: Base-Base interactions energy: -181.049 where: short stacking energy: -88.316 Base-Backbone interact. energy: -0.071 local terms energy: -95.899354 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -22.716 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -244.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.841930 (E_RNA) where: Base-Base interactions energy: -166.394 where: short stacking energy: -71.584 Base-Backbone interact. energy: -0.316 local terms energy: -78.131672 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -15.138 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -142.485397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.485397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.485397 (E_RNA) where: Base-Base interactions energy: -67.908 where: short stacking energy: -50.452 Base-Backbone interact. energy: 0.241 local terms energy: -74.818295 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -4.078 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -129.478394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.478394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.478394 (E_RNA) where: Base-Base interactions energy: -55.364 where: short stacking energy: -52.096 Base-Backbone interact. energy: -0.135 local terms energy: -73.979983 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -12.679 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -120.211414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.211414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.211414 (E_RNA) where: Base-Base interactions energy: -46.584 where: short stacking energy: -36.012 Base-Backbone interact. energy: -0.402 local terms energy: -73.225264 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -112.543473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.543473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.543473 (E_RNA) where: Base-Base interactions energy: -49.218 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.355 local terms energy: -62.970468 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -1.365 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -355.701980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.701980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.701980 (E_RNA) where: Base-Base interactions energy: -237.263 where: short stacking energy: -110.655 Base-Backbone interact. energy: -1.335 local terms energy: -117.104092 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -32.855 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -344.878099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.878099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.878099 (E_RNA) where: Base-Base interactions energy: -228.424 where: short stacking energy: -96.674 Base-Backbone interact. energy: -1.205 local terms energy: -115.249039 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -321.911896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.911896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.911896 (E_RNA) where: Base-Base interactions energy: -221.957 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.682 local terms energy: -99.272935 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -307.756287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.756287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.756287 (E_RNA) where: Base-Base interactions energy: -210.721 where: short stacking energy: -91.807 Base-Backbone interact. energy: -0.640 local terms energy: -96.394835 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -262.044123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.044123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.044123 (E_RNA) where: Base-Base interactions energy: -170.223 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.539 local terms energy: -91.281721 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -244.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.177361 (E_RNA) where: Base-Base interactions energy: -160.898 where: short stacking energy: -70.486 Base-Backbone interact. energy: -0.024 local terms energy: -83.255488 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -140.373390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.373390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.373390 (E_RNA) where: Base-Base interactions energy: -62.957 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.161 local terms energy: -77.255566 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.425 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -126.511746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.511746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.511746 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -49.042 Base-Backbone interact. energy: -0.115 local terms energy: -74.933938 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -109.903678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.903678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.903678 (E_RNA) where: Base-Base interactions energy: -45.495 where: short stacking energy: -45.495 Base-Backbone interact. energy: 0.943 local terms energy: -65.351390 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.957 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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -106.087856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.087856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.087856 (E_RNA) where: Base-Base interactions energy: -30.739 where: short stacking energy: -26.460 Base-Backbone interact. energy: 0.182 local terms energy: -75.530285 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -359.102723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.102723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102723 (E_RNA) where: Base-Base interactions energy: -240.351 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.584 local terms energy: -118.167896 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -339.291598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.291598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.291598 (E_RNA) where: Base-Base interactions energy: -236.760 where: short stacking energy: -103.387 Base-Backbone interact. energy: -0.281 local terms energy: -102.250536 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -27.283 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: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -324.599077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.599077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599077 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -87.907 Base-Backbone interact. energy: -1.631 local terms energy: -106.603835 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -301.880692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.880692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.880692 (E_RNA) where: Base-Base interactions energy: -195.388 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.528 local terms energy: -105.964189 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -24.613 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -283.584176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.584176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.584176 (E_RNA) where: Base-Base interactions energy: -179.618 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.807 local terms energy: -103.159023 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -23.891 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: 64 Temperature: 1.150000 Total energy: -293.569276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.569276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.569276 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.406 local terms energy: -90.960782 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -132.883559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.883559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.883559 (E_RNA) where: Base-Base interactions energy: -69.590 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.128 local terms energy: -63.165007 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -115.590139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.590139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.590139 (E_RNA) where: Base-Base interactions energy: -53.453 where: short stacking energy: -34.957 Base-Backbone interact. energy: -0.181 local terms energy: -61.955640 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -120.253721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.253721 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.695 local terms energy: -71.072096 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -1.038 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -101.061847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.061847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.061847 (E_RNA) where: Base-Base interactions energy: -38.879 where: short stacking energy: -38.871 Base-Backbone interact. energy: 2.273 local terms energy: -64.455343 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -357.024156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.024156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.024156 (E_RNA) where: Base-Base interactions energy: -237.692 where: short stacking energy: -108.647 Base-Backbone interact. energy: -1.035 local terms energy: -118.297526 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -348.809336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.809336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.809336 (E_RNA) where: Base-Base interactions energy: -231.137 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.003 local terms energy: -117.669138 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -324.360375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.360375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.360375 (E_RNA) where: Base-Base interactions energy: -222.496 where: short stacking energy: -92.120 Base-Backbone interact. energy: 0.858 local terms energy: -102.722666 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -21.731 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -304.560607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.560607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.560607 (E_RNA) where: Base-Base interactions energy: -211.915 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.002 local terms energy: -92.643747 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -261.123876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.123876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.123876 (E_RNA) where: Base-Base interactions energy: -175.176 where: short stacking energy: -77.040 Base-Backbone interact. energy: -0.168 local terms energy: -85.780240 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -332.229613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.229613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.229613 (E_RNA) where: Base-Base interactions energy: -219.833 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.339 local terms energy: -112.057468 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -29.244 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: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -124.642767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.642767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.642767 (E_RNA) where: Base-Base interactions energy: -55.473 where: short stacking energy: -38.630 Base-Backbone interact. energy: -0.496 local terms energy: -68.673270 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: 3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -111.737876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.737876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.737876 (E_RNA) where: Base-Base interactions energy: -41.468 where: short stacking energy: -37.718 Base-Backbone interact. energy: 1.561 local terms energy: -71.831198 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -123.296290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.296290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.296290 (E_RNA) where: Base-Base interactions energy: -59.404 where: short stacking energy: -45.431 Base-Backbone interact. energy: 4.247 local terms energy: -68.139406 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -98.156837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.156837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.156837 (E_RNA) where: Base-Base interactions energy: -37.991 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.173 local terms energy: -59.992883 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: 4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -362.593639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.593639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.593639 (E_RNA) where: Base-Base interactions energy: -252.623 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.583 local terms energy: -109.387889 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -354.107230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.107230 (E_RNA) where: Base-Base interactions energy: -239.335 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.010 local terms energy: -114.762178 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -30.885 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -304.628285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.628285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.628285 (E_RNA) where: Base-Base interactions energy: -208.804 where: short stacking energy: -92.590 Base-Backbone interact. energy: -1.440 local terms energy: -94.384015 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -307.993220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.993220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.993220 (E_RNA) where: Base-Base interactions energy: -207.616 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.766 local terms energy: -99.610857 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -323.513890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.513890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.513890 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.023 local terms energy: -97.242737 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -32.270 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -269.076512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.076512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.076512 (E_RNA) where: Base-Base interactions energy: -183.376 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.154 local terms energy: -85.546780 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -131.783516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.783516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.783516 (E_RNA) where: Base-Base interactions energy: -56.973 where: short stacking energy: -54.061 Base-Backbone interact. energy: -0.317 local terms energy: -74.493359 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -128.773305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.773305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.773305 (E_RNA) where: Base-Base interactions energy: -60.071 where: short stacking energy: -38.961 Base-Backbone interact. energy: 0.741 local terms energy: -69.442812 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -116.328075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.328075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.328075 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -34.855 Base-Backbone interact. energy: -0.149 local terms energy: -67.853993 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -103.540297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.540297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.540297 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.240 local terms energy: -65.842154 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -363.751465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.751465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.751465 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -110.524 Base-Backbone interact. energy: -0.144 local terms energy: -122.286648 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -351.831118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.831118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.831118 (E_RNA) where: Base-Base interactions energy: -243.912 where: short stacking energy: -114.748 Base-Backbone interact. energy: -0.892 local terms energy: -107.027634 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -311.079840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.079840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.079840 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.102 local terms energy: -97.566358 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -329.831552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.831552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.831552 (E_RNA) where: Base-Base interactions energy: -222.585 where: short stacking energy: -97.075 Base-Backbone interact. energy: -0.088 local terms energy: -107.159073 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -295.100602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.100602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.100602 (E_RNA) where: Base-Base interactions energy: -208.291 where: short stacking energy: -93.937 Base-Backbone interact. energy: -0.034 local terms energy: -86.775738 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -267.514087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.514087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.514087 (E_RNA) where: Base-Base interactions energy: -170.553 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.129 local terms energy: -96.832581 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -128.091318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.091318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.091318 (E_RNA) where: Base-Base interactions energy: -60.196 where: short stacking energy: -50.398 Base-Backbone interact. energy: -0.118 local terms energy: -67.777731 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.376 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -127.308907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.308907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.308907 (E_RNA) where: Base-Base interactions energy: -53.754 where: short stacking energy: -49.004 Base-Backbone interact. energy: -0.313 local terms energy: -73.241927 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -4.672 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: 67 Temperature: 1.300000 Total energy: -115.725203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.725203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.725203 (E_RNA) where: Base-Base interactions energy: -52.187 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.006 local terms energy: -63.533008 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.086 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -106.839293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.839293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.839293 (E_RNA) where: Base-Base interactions energy: -54.294 where: short stacking energy: -48.959 Base-Backbone interact. energy: -0.329 local terms energy: -52.217122 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -9.859 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -12.572 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -356.681899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.681899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681899 (E_RNA) where: Base-Base interactions energy: -246.597 where: short stacking energy: -112.598 Base-Backbone interact. energy: -1.123 local terms energy: -108.961002 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -34.329 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: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -344.681671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.681671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.681671 (E_RNA) where: Base-Base interactions energy: -231.914 where: short stacking energy: -108.602 Base-Backbone interact. energy: -1.702 local terms energy: -111.066411 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -341.960414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.960414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.960414 (E_RNA) where: Base-Base interactions energy: -235.673 where: short stacking energy: -110.614 Base-Backbone interact. energy: -1.235 local terms energy: -105.052259 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -302.606987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.606987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.606987 (E_RNA) where: Base-Base interactions energy: -208.467 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.415 local terms energy: -93.725600 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -283.054931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.054931 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.006 local terms energy: -91.818815 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -264.157653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.157653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.157653 (E_RNA) where: Base-Base interactions energy: -172.410 where: short stacking energy: -83.411 Base-Backbone interact. energy: 0.331 local terms energy: -92.077986 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -124.315137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.315137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.315137 (E_RNA) where: Base-Base interactions energy: -49.855 where: short stacking energy: -23.570 Base-Backbone interact. energy: -0.259 local terms energy: -74.201401 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -122.351762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.351762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.351762 (E_RNA) where: Base-Base interactions energy: -54.058 where: short stacking energy: -51.520 Base-Backbone interact. energy: -0.068 local terms energy: -68.226350 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -107.399298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.399298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.399298 (E_RNA) where: Base-Base interactions energy: -41.675 where: short stacking energy: -36.794 Base-Backbone interact. energy: -0.583 local terms energy: -65.141717 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -103.512105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.512105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.512105 (E_RNA) where: Base-Base interactions energy: -35.669 where: short stacking energy: -31.178 Base-Backbone interact. energy: -0.158 local terms energy: -67.684931 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -356.049854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.049854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.049854 (E_RNA) where: Base-Base interactions energy: -247.288 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.890 local terms energy: -107.871987 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -360.377739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.377739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.377739 (E_RNA) where: Base-Base interactions energy: -248.147 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.920 local terms energy: -111.311503 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -345.405914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.405914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.405914 (E_RNA) where: Base-Base interactions energy: -235.425 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.557 local terms energy: -109.423394 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -298.319813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.319813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.319813 (E_RNA) where: Base-Base interactions energy: -198.752 where: short stacking energy: -87.847 Base-Backbone interact. energy: 0.817 local terms energy: -100.384811 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -282.890045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.890045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.890045 (E_RNA) where: Base-Base interactions energy: -187.474 where: short stacking energy: -71.611 Base-Backbone interact. energy: 0.491 local terms energy: -95.907848 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -280.180098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.180098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.180098 (E_RNA) where: Base-Base interactions energy: -188.745 where: short stacking energy: -79.010 Base-Backbone interact. energy: -0.736 local terms energy: -90.699583 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -20.097 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -132.017551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.017551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.017551 (E_RNA) where: Base-Base interactions energy: -58.613 where: short stacking energy: -40.185 Base-Backbone interact. energy: 1.419 local terms energy: -74.823779 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -123.121410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.121410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.121410 (E_RNA) where: Base-Base interactions energy: -51.060 where: short stacking energy: -51.960 Base-Backbone interact. energy: -0.533 local terms energy: -71.528792 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -115.278816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.278816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.278816 (E_RNA) where: Base-Base interactions energy: -49.899 where: short stacking energy: -49.301 Base-Backbone interact. energy: -0.016 local terms energy: -65.364249 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -118.548621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.548621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.548621 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -41.748 Base-Backbone interact. energy: -1.113 local terms energy: -69.797165 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -349.541365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.541365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.541365 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.792 local terms energy: -112.157134 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -350.570224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.570224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.570224 (E_RNA) where: Base-Base interactions energy: -236.379 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.607 local terms energy: -113.584142 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -15.952 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -309.160206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.160206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.160206 (E_RNA) where: Base-Base interactions energy: -215.483 where: short stacking energy: -90.676 Base-Backbone interact. energy: -0.378 local terms energy: -93.299412 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -22.740 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: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -344.109452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.109452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.109452 (E_RNA) where: Base-Base interactions energy: -237.708 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.097 local terms energy: -106.305061 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -293.257638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.257638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.257638 (E_RNA) where: Base-Base interactions energy: -203.035 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.245 local terms energy: -89.977517 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -299.023589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.023589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.023589 (E_RNA) where: Base-Base interactions energy: -200.080 where: short stacking energy: -84.128 Base-Backbone interact. energy: 1.350 local terms energy: -100.293326 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -131.402775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.402775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.402775 (E_RNA) where: Base-Base interactions energy: -56.987 where: short stacking energy: -51.134 Base-Backbone interact. energy: 0.519 local terms energy: -74.934744 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -5.009 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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -122.051218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.051218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.051218 (E_RNA) where: Base-Base interactions energy: -48.298 where: short stacking energy: -34.634 Base-Backbone interact. energy: -0.343 local terms energy: -73.409292 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -136.695441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.695441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.695441 (E_RNA) where: Base-Base interactions energy: -74.732 where: short stacking energy: -42.094 Base-Backbone interact. energy: 3.775 local terms energy: -65.737750 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -96.914426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.914426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.914426 (E_RNA) where: Base-Base interactions energy: -40.402 where: short stacking energy: -29.784 Base-Backbone interact. energy: 1.949 local terms energy: -58.461106 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -5.170 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: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -361.481146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.481146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.481146 (E_RNA) where: Base-Base interactions energy: -248.153 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.232 local terms energy: -113.096023 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -355.125191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.125191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.125191 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.696 local terms energy: -106.214642 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -315.141646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.141646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.141646 (E_RNA) where: Base-Base interactions energy: -214.214 where: short stacking energy: -87.689 Base-Backbone interact. energy: -1.345 local terms energy: -99.582241 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -338.434088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.434088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.434088 (E_RNA) where: Base-Base interactions energy: -232.951 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.205 local terms energy: -105.278707 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -305.930041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.930041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.930041 (E_RNA) where: Base-Base interactions energy: -208.994 where: short stacking energy: -94.107 Base-Backbone interact. energy: -0.007 local terms energy: -96.929383 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -301.308508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.308508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.308508 (E_RNA) where: Base-Base interactions energy: -208.638 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.166 local terms energy: -92.504662 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -133.252037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.252037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.252037 (E_RNA) where: Base-Base interactions energy: -59.406 where: short stacking energy: -38.723 Base-Backbone interact. energy: -0.479 local terms energy: -73.366324 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -158.723781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.723781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.723781 (E_RNA) where: Base-Base interactions energy: -87.236 where: short stacking energy: -48.403 Base-Backbone interact. energy: -0.663 local terms energy: -70.824530 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -10.284 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -112.352105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.352105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.352105 (E_RNA) where: Base-Base interactions energy: -52.266 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.118 local terms energy: -59.968083 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -109.671351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.671351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.671351 (E_RNA) where: Base-Base interactions energy: -43.600 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.433 local terms energy: -65.637401 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -358.166163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.166163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.166163 (E_RNA) where: Base-Base interactions energy: -241.349 where: short stacking energy: -103.817 Base-Backbone interact. energy: -1.777 local terms energy: -115.039612 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -348.625082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.625082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.625082 (E_RNA) where: Base-Base interactions energy: -235.632 where: short stacking energy: -114.785 Base-Backbone interact. energy: -1.728 local terms energy: -111.265654 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -339.031534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.031534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.031534 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.002 local terms energy: -108.221049 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -304.448005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.448005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.448005 (E_RNA) where: Base-Base interactions energy: -210.428 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.096 local terms energy: -93.924032 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -307.923932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.923932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.923932 (E_RNA) where: Base-Base interactions energy: -212.505 where: short stacking energy: -93.955 Base-Backbone interact. energy: -0.789 local terms energy: -94.630099 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -300.501425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.501425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.501425 (E_RNA) where: Base-Base interactions energy: -197.657 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.061 local terms energy: -102.783299 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -169.964347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.964347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.964347 (E_RNA) where: Base-Base interactions energy: -97.399 where: short stacking energy: -56.614 Base-Backbone interact. energy: -1.025 local terms energy: -71.539399 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -2.578 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -189.204788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.204788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.204788 (E_RNA) where: Base-Base interactions energy: -107.278 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.546 local terms energy: -81.380877 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -104.469226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.469226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.469226 (E_RNA) where: Base-Base interactions energy: -46.602 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.906 local terms energy: -56.961211 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -100.972954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.972954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.972954 (E_RNA) where: Base-Base interactions energy: -39.055 where: short stacking energy: -23.907 Base-Backbone interact. energy: 0.194 local terms energy: -62.112427 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -359.244608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.244608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.244608 (E_RNA) where: Base-Base interactions energy: -249.161 where: short stacking energy: -100.585 Base-Backbone interact. energy: -2.058 local terms energy: -108.026454 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -349.688466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.688466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.688466 (E_RNA) where: Base-Base interactions energy: -229.272 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.119 local terms energy: -120.297977 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -334.036240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.036240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.036240 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -105.166 Base-Backbone interact. energy: -1.317 local terms energy: -109.741229 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -314.126205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.126205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.126205 (E_RNA) where: Base-Base interactions energy: -215.552 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.067 local terms energy: -98.506291 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -12.219 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: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -302.320601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.320601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.320601 (E_RNA) where: Base-Base interactions energy: -204.539 where: short stacking energy: -87.888 Base-Backbone interact. energy: -0.475 local terms energy: -97.306622 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -23.170 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -296.510304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.510304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.510304 (E_RNA) where: Base-Base interactions energy: -205.443 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.007 local terms energy: -91.060028 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -177.934430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.934430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.934430 (E_RNA) where: Base-Base interactions energy: -99.314 where: short stacking energy: -62.428 Base-Backbone interact. energy: 0.172 local terms energy: -78.792184 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -157.039788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.039788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.039788 (E_RNA) where: Base-Base interactions energy: -79.519 where: short stacking energy: -43.886 Base-Backbone interact. energy: -0.971 local terms energy: -76.550191 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -121.823513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.823513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.823513 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -36.028 Base-Backbone interact. energy: -0.441 local terms energy: -72.338782 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -108.710974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.710974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.710974 (E_RNA) where: Base-Base interactions energy: -47.080 where: short stacking energy: -40.616 Base-Backbone interact. energy: -1.396 local terms energy: -60.235539 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -363.600957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.600957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.600957 (E_RNA) where: Base-Base interactions energy: -250.284 where: short stacking energy: -107.025 Base-Backbone interact. energy: -0.170 local terms energy: -113.147130 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -346.371129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.371129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.371129 (E_RNA) where: Base-Base interactions energy: -241.606 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.472 local terms energy: -104.293519 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -323.511625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.511625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511625 (E_RNA) where: Base-Base interactions energy: -219.445 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.055 local terms energy: -104.011720 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -340.687235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.687235 (E_RNA) where: Base-Base interactions energy: -234.566 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.392 local terms energy: -105.728698 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -294.382748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.382748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.382748 (E_RNA) where: Base-Base interactions energy: -204.894 where: short stacking energy: -89.228 Base-Backbone interact. energy: 3.651 local terms energy: -93.140241 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -306.327347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.327347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.327347 (E_RNA) where: Base-Base interactions energy: -219.338 where: short stacking energy: -92.493 Base-Backbone interact. energy: -0.098 local terms energy: -86.891232 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -136.669931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.669931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.669931 (E_RNA) where: Base-Base interactions energy: -57.595 where: short stacking energy: -45.112 Base-Backbone interact. energy: 0.623 local terms energy: -79.697956 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -123.103668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.103668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.103668 (E_RNA) where: Base-Base interactions energy: -60.039 where: short stacking energy: -49.686 Base-Backbone interact. energy: -0.327 local terms energy: -62.737620 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -133.255164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.255164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.255164 (E_RNA) where: Base-Base interactions energy: -57.356 where: short stacking energy: -49.626 Base-Backbone interact. energy: -0.247 local terms energy: -75.651781 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -6.771 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -108.389627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.389627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.389627 (E_RNA) where: Base-Base interactions energy: -42.105 where: short stacking energy: -39.701 Base-Backbone interact. energy: 0.097 local terms energy: -66.381842 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -352.013210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.013210 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.703 local terms energy: -101.900422 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -348.743541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.743541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.743541 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.462 local terms energy: -109.215073 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -322.002700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.002700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.002700 (E_RNA) where: Base-Base interactions energy: -218.300 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.964 local terms energy: -102.738288 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -25.559 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -352.581852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.581852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.581852 (E_RNA) where: Base-Base interactions energy: -240.586 where: short stacking energy: -111.789 Base-Backbone interact. energy: -0.005 local terms energy: -111.990768 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -31.345 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -298.595031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.595031 (E_RNA) where: Base-Base interactions energy: -204.915 where: short stacking energy: -87.522 Base-Backbone interact. energy: 1.321 local terms energy: -95.001302 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -23.626 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -302.155996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.155996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.155996 (E_RNA) where: Base-Base interactions energy: -217.529 where: short stacking energy: -91.027 Base-Backbone interact. energy: 0.633 local terms energy: -85.259958 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -20.747 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -147.333055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.333055 (E_RNA) where: Base-Base interactions energy: -55.500 where: short stacking energy: -50.269 Base-Backbone interact. energy: -1.632 local terms energy: -90.200854 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -117.503438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.503438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.503438 (E_RNA) where: Base-Base interactions energy: -60.795 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.518 local terms energy: -56.190028 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -3.475 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -123.421912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.421912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.421912 (E_RNA) where: Base-Base interactions energy: -44.346 where: short stacking energy: -44.346 Base-Backbone interact. energy: -0.717 local terms energy: -78.359595 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -106.751360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.751360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.751360 (E_RNA) where: Base-Base interactions energy: -36.928 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.175 local terms energy: -69.649030 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -357.235109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.235109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.235109 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.933 local terms energy: -111.889028 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -30.470 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -343.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.227123 (E_RNA) where: Base-Base interactions energy: -239.733 where: short stacking energy: -107.970 Base-Backbone interact. energy: -0.215 local terms energy: -103.279416 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -348.059855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.059855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.059855 (E_RNA) where: Base-Base interactions energy: -246.310 where: short stacking energy: -112.923 Base-Backbone interact. energy: 0.888 local terms energy: -102.638281 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -309.601267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.601267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.601267 (E_RNA) where: Base-Base interactions energy: -217.963 where: short stacking energy: -93.952 Base-Backbone interact. energy: -0.099 local terms energy: -91.539470 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -299.891526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.891526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.891526 (E_RNA) where: Base-Base interactions energy: -205.894 where: short stacking energy: -84.670 Base-Backbone interact. energy: -0.687 local terms energy: -93.311009 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -260.046792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.046792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.046792 (E_RNA) where: Base-Base interactions energy: -166.389 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.927 local terms energy: -92.730861 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -175.447625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.447625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.447625 (E_RNA) where: Base-Base interactions energy: -89.876 where: short stacking energy: -52.756 Base-Backbone interact. energy: 0.617 local terms energy: -86.188451 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -123.533335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.533335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.533335 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -40.235 Base-Backbone interact. energy: 0.183 local terms energy: -70.726617 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -125.278672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.278672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.278672 (E_RNA) where: Base-Base interactions energy: -44.730 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.050 local terms energy: -80.498545 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -108.065302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.065302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.065302 (E_RNA) where: Base-Base interactions energy: -44.718 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.184 local terms energy: -63.163576 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -364.017919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.017919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.017919 (E_RNA) where: Base-Base interactions energy: -255.463 where: short stacking energy: -104.349 Base-Backbone interact. energy: 0.054 local terms energy: -108.609169 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -350.225871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.225871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.225871 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.023 local terms energy: -112.596064 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -355.075241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.075241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.075241 (E_RNA) where: Base-Base interactions energy: -240.052 where: short stacking energy: -115.876 Base-Backbone interact. energy: -0.331 local terms energy: -114.692280 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -310.944035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.944035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.944035 (E_RNA) where: Base-Base interactions energy: -214.295 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.875 local terms energy: -95.773864 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -307.302139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.302139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.302139 (E_RNA) where: Base-Base interactions energy: -203.907 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.641 local terms energy: -102.754238 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -250.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.293616 (E_RNA) where: Base-Base interactions energy: -160.448 where: short stacking energy: -72.297 Base-Backbone interact. energy: -0.553 local terms energy: -89.292738 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -16.439 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -157.512261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.512261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.512261 (E_RNA) where: Base-Base interactions energy: -80.175 where: short stacking energy: -53.792 Base-Backbone interact. energy: -0.117 local terms energy: -77.219717 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -12.915 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: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -119.492138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.492138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.492138 (E_RNA) where: Base-Base interactions energy: -52.553 where: short stacking energy: -52.553 Base-Backbone interact. energy: -0.044 local terms energy: -66.894641 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -128.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.627290 (E_RNA) where: Base-Base interactions energy: -58.994 where: short stacking energy: -36.055 Base-Backbone interact. energy: 0.035 local terms energy: -69.668714 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -100.292694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.292694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.292694 (E_RNA) where: Base-Base interactions energy: -32.974 where: short stacking energy: -32.306 Base-Backbone interact. energy: 0.609 local terms energy: -67.928344 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -354.070913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.070913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.070913 (E_RNA) where: Base-Base interactions energy: -243.879 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.745 local terms energy: -109.446635 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -25.209 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -346.349297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.349297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.349297 (E_RNA) where: Base-Base interactions energy: -235.280 where: short stacking energy: -108.272 Base-Backbone interact. energy: -0.115 local terms energy: -110.954918 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.057 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -347.029507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.029507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.029507 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.305 local terms energy: -100.558445 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -308.049434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.049434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.049434 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -86.142 Base-Backbone interact. energy: -1.185 local terms energy: -96.940427 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -267.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.021350 (E_RNA) where: Base-Base interactions energy: -168.833 where: short stacking energy: -87.213 Base-Backbone interact. energy: 0.512 local terms energy: -98.700260 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -24.274 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -286.176575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.176575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.176575 (E_RNA) where: Base-Base interactions energy: -201.143 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.003 local terms energy: -85.030573 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -20.294 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -123.103335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.103335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.103335 (E_RNA) where: Base-Base interactions energy: -42.959 where: short stacking energy: -42.959 Base-Backbone interact. energy: -0.094 local terms energy: -80.050822 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -125.764481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.764481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.764481 (E_RNA) where: Base-Base interactions energy: -49.127 where: short stacking energy: -50.727 Base-Backbone interact. energy: -0.271 local terms energy: -76.366324 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -111.772937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.772937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.772937 (E_RNA) where: Base-Base interactions energy: -47.052 where: short stacking energy: -43.488 Base-Backbone interact. energy: -0.243 local terms energy: -64.477509 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -122.774220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.774220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.774220 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -35.234 Base-Backbone interact. energy: -0.042 local terms energy: -71.546791 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -349.912426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.912426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.912426 (E_RNA) where: Base-Base interactions energy: -239.373 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.598 local terms energy: -109.941502 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.483 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -347.680725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.680725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.680725 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.017 local terms energy: -107.072127 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -342.269900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.269900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.269900 (E_RNA) where: Base-Base interactions energy: -239.156 where: short stacking energy: -107.557 Base-Backbone interact. energy: -1.033 local terms energy: -102.081189 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -308.084561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.084561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.084561 (E_RNA) where: Base-Base interactions energy: -205.344 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.647 local terms energy: -102.093814 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -22.751 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: 79 Temperature: 1.100000 Total energy: -303.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.637963 (E_RNA) where: Base-Base interactions energy: -206.245 where: short stacking energy: -97.288 Base-Backbone interact. energy: 0.453 local terms energy: -97.846045 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -25.236 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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -305.236140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.236140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.236140 (E_RNA) where: Base-Base interactions energy: -207.748 where: short stacking energy: -91.588 Base-Backbone interact. energy: 0.976 local terms energy: -98.463842 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -128.285578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.285578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.285578 (E_RNA) where: Base-Base interactions energy: -59.009 where: short stacking energy: -57.319 Base-Backbone interact. energy: -0.262 local terms energy: -69.014849 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -122.636259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.636259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.636259 (E_RNA) where: Base-Base interactions energy: -41.674 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.909 local terms energy: -80.053769 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -8.497 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -121.693244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.693244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.693244 (E_RNA) where: Base-Base interactions energy: -45.332 where: short stacking energy: -45.532 Base-Backbone interact. energy: -1.777 local terms energy: -74.584798 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -8.387 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -117.716339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.716339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.716339 (E_RNA) where: Base-Base interactions energy: -52.808 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.294 local terms energy: -64.614587 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -361.276557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.276557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.276557 (E_RNA) where: Base-Base interactions energy: -243.709 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.060 local terms energy: -117.507969 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -348.527162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.527162 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.320 local terms energy: -111.762331 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -344.816319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.816319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.816319 (E_RNA) where: Base-Base interactions energy: -230.167 where: short stacking energy: -106.546 Base-Backbone interact. energy: -1.656 local terms energy: -112.993540 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -299.703520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.703520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.703520 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.051 local terms energy: -97.277754 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -296.068655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.068655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.068655 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.013 local terms energy: -98.526644 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -294.964151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.964151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.964151 (E_RNA) where: Base-Base interactions energy: -202.055 where: short stacking energy: -88.709 Base-Backbone interact. energy: 3.182 local terms energy: -96.091495 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -122.545270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.545270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.545270 (E_RNA) where: Base-Base interactions energy: -62.500 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.873 local terms energy: -59.171682 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -12.628 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -124.107851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.107851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.107851 (E_RNA) where: Base-Base interactions energy: -64.358 where: short stacking energy: -48.268 Base-Backbone interact. energy: -0.817 local terms energy: -58.932839 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -2.599 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -106.219140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.219140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.219140 (E_RNA) where: Base-Base interactions energy: -40.498 where: short stacking energy: -23.479 Base-Backbone interact. energy: 0.334 local terms energy: -66.055276 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: 1.403 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -97.495834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.495834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495834 (E_RNA) where: Base-Base interactions energy: -26.553 where: short stacking energy: -26.553 Base-Backbone interact. energy: -0.422 local terms energy: -70.520378 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -361.490152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.490152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.490152 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -114.932 Base-Backbone interact. energy: -1.200 local terms energy: -114.558564 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -354.588374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.588374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.588374 (E_RNA) where: Base-Base interactions energy: -236.606 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.064 local terms energy: -117.918966 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -345.431283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.431283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.431283 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.000 local terms energy: -113.040221 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -300.732128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.732128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.732128 (E_RNA) where: Base-Base interactions energy: -203.388 where: short stacking energy: -89.138 Base-Backbone interact. energy: -0.175 local terms energy: -97.169108 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -22.736 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -305.004668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.004668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.004668 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.007 local terms energy: -100.001436 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -23.965 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -284.200999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.200999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.200999 (E_RNA) where: Base-Base interactions energy: -193.827 where: short stacking energy: -80.850 Base-Backbone interact. energy: -0.384 local terms energy: -89.989917 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -16.934 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -124.227828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.227828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.227828 (E_RNA) where: Base-Base interactions energy: -56.328 where: short stacking energy: -42.512 Base-Backbone interact. energy: 0.559 local terms energy: -68.459057 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -128.876758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.876758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.876758 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -53.300 Base-Backbone interact. energy: -0.251 local terms energy: -70.944706 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -107.953222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953222 (E_RNA) where: Base-Base interactions energy: -40.893 where: short stacking energy: -33.292 Base-Backbone interact. energy: 0.626 local terms energy: -67.686339 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -8.704 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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -111.882995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.882995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.882995 (E_RNA) where: Base-Base interactions energy: -45.457 where: short stacking energy: -35.105 Base-Backbone interact. energy: -0.064 local terms energy: -66.362243 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -356.171022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.171022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.171022 (E_RNA) where: Base-Base interactions energy: -251.509 where: short stacking energy: -105.142 Base-Backbone interact. energy: -0.423 local terms energy: -104.238688 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -355.853325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.853325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.853325 (E_RNA) where: Base-Base interactions energy: -245.420 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.047 local terms energy: -110.386149 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -320.512289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.512289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.512289 (E_RNA) where: Base-Base interactions energy: -221.157 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.925 local terms energy: -98.430972 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -337.340353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.340353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.340353 (E_RNA) where: Base-Base interactions energy: -228.344 where: short stacking energy: -101.489 Base-Backbone interact. energy: -0.481 local terms energy: -108.514895 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -293.855848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.855848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.855848 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -76.094 Base-Backbone interact. energy: 1.336 local terms energy: -100.693353 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -298.942180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.942180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.942180 (E_RNA) where: Base-Base interactions energy: -198.628 where: short stacking energy: -83.624 Base-Backbone interact. energy: 0.298 local terms energy: -100.611764 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -159.807347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.807347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.807347 (E_RNA) where: Base-Base interactions energy: -98.548 where: short stacking energy: -60.074 Base-Backbone interact. energy: -0.261 local terms energy: -60.998279 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -6.651 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -118.290366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.290366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.290366 (E_RNA) where: Base-Base interactions energy: -61.708 where: short stacking energy: -37.260 Base-Backbone interact. energy: 0.397 local terms energy: -56.980023 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -108.801545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.801545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.801545 (E_RNA) where: Base-Base interactions energy: -25.768 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.063 local terms energy: -82.970520 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -98.233619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.233619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.233619 (E_RNA) where: Base-Base interactions energy: -27.714 where: short stacking energy: -27.714 Base-Backbone interact. energy: -0.700 local terms energy: -69.819114 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -348.863052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.863052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.863052 (E_RNA) where: Base-Base interactions energy: -235.855 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.698 local terms energy: -112.309724 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -34.154 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -350.727212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.727212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.727212 (E_RNA) where: Base-Base interactions energy: -238.696 where: short stacking energy: -108.926 Base-Backbone interact. energy: -0.852 local terms energy: -111.179043 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -318.052966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.052966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.052966 (E_RNA) where: Base-Base interactions energy: -212.931 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.600 local terms energy: -104.521804 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -332.629310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.629310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.629310 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.484 local terms energy: -97.713627 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -32.291 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: 83 Temperature: 1.100000 Total energy: -289.523435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.523435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.523435 (E_RNA) where: Base-Base interactions energy: -203.290 where: short stacking energy: -91.029 Base-Backbone interact. energy: -1.034 local terms energy: -85.199076 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -276.834056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.834056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.834056 (E_RNA) where: Base-Base interactions energy: -183.550 where: short stacking energy: -90.779 Base-Backbone interact. energy: 0.261 local terms energy: -93.545090 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -192.066205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.066205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.066205 (E_RNA) where: Base-Base interactions energy: -118.766 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.149 local terms energy: -73.151375 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -7.146 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -143.486725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.486725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.486725 (E_RNA) where: Base-Base interactions energy: -82.543 where: short stacking energy: -45.048 Base-Backbone interact. energy: -0.389 local terms energy: -60.554764 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -112.987431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.987431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.987431 (E_RNA) where: Base-Base interactions energy: -44.030 where: short stacking energy: -44.030 Base-Backbone interact. energy: 1.810 local terms energy: -70.767235 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -114.719209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.719209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.719209 (E_RNA) where: Base-Base interactions energy: -47.187 where: short stacking energy: -37.286 Base-Backbone interact. energy: -0.514 local terms energy: -67.018266 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -350.704694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.704694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704694 (E_RNA) where: Base-Base interactions energy: -241.418 where: short stacking energy: -110.447 Base-Backbone interact. energy: -0.497 local terms energy: -108.789802 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -344.256519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.256519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.256519 (E_RNA) where: Base-Base interactions energy: -237.516 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.274 local terms energy: -106.465799 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -30.947 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -344.008714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.008714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.008714 (E_RNA) where: Base-Base interactions energy: -233.441 where: short stacking energy: -101.812 Base-Backbone interact. energy: -0.042 local terms energy: -110.526402 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -315.624967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.624967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.624967 (E_RNA) where: Base-Base interactions energy: -218.867 where: short stacking energy: -95.563 Base-Backbone interact. energy: -0.182 local terms energy: -96.576198 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.444 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -295.628540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.628540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.628540 (E_RNA) where: Base-Base interactions energy: -208.355 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.113 local terms energy: -87.160679 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -21.357 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: 84 Temperature: 1.150000 Total energy: -257.650477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.650477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.650477 (E_RNA) where: Base-Base interactions energy: -155.971 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.118 local terms energy: -101.561733 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -185.328034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.328034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.328034 (E_RNA) where: Base-Base interactions energy: -99.257 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.277 local terms energy: -85.794213 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -130.003402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.003402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.003402 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.798 local terms energy: -61.373677 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -111.864090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.864090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.864090 (E_RNA) where: Base-Base interactions energy: -37.385 where: short stacking energy: -34.341 Base-Backbone interact. energy: -0.190 local terms energy: -74.289077 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -12.266 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -101.506219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.506219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.506219 (E_RNA) where: Base-Base interactions energy: -50.538 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.466 local terms energy: -50.502038 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: 1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -361.471202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.471202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.471202 (E_RNA) where: Base-Base interactions energy: -242.103 where: short stacking energy: -104.296 Base-Backbone interact. energy: -1.185 local terms energy: -118.183275 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.414 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -351.150159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150159 (E_RNA) where: Base-Base interactions energy: -244.916 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.300 local terms energy: -105.933984 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -33.327 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: 85 Temperature: 1.000000 Total energy: -344.238460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.238460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.238460 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.231 local terms energy: -108.044751 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -315.017663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.017663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.017663 (E_RNA) where: Base-Base interactions energy: -216.988 where: short stacking energy: -91.752 Base-Backbone interact. energy: -0.017 local terms energy: -98.012490 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -293.761786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.761786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.761786 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -92.979 Base-Backbone interact. energy: -0.077 local terms energy: -89.095200 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -265.012894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.012894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.012894 (E_RNA) where: Base-Base interactions energy: -175.261 where: short stacking energy: -92.760 Base-Backbone interact. energy: -1.022 local terms energy: -88.730370 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -227.415365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.415365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.415365 (E_RNA) where: Base-Base interactions energy: -154.460 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.529 local terms energy: -72.426764 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -143.519448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.519448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.519448 (E_RNA) where: Base-Base interactions energy: -81.381 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.173 local terms energy: -61.965281 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -108.562006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.562006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.562006 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -37.342 Base-Backbone interact. energy: 1.327 local terms energy: -66.894402 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -99.347664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.347664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.347664 (E_RNA) where: Base-Base interactions energy: -27.304 where: short stacking energy: -27.304 Base-Backbone interact. energy: -0.054 local terms energy: -71.990135 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -347.208109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.208109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.208109 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -109.769 Base-Backbone interact. energy: -0.036 local terms energy: -111.118163 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -348.768039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.768039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.768039 (E_RNA) where: Base-Base interactions energy: -235.178 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.002 local terms energy: -113.588661 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -33.597 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: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -345.165348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.165348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.165348 (E_RNA) where: Base-Base interactions energy: -236.516 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.637 local terms energy: -108.012594 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -311.928189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.928189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.928189 (E_RNA) where: Base-Base interactions energy: -213.583 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.341 local terms energy: -98.004995 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -289.248698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.248698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.248698 (E_RNA) where: Base-Base interactions energy: -203.534 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.634 local terms energy: -85.080696 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -256.580472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.580472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.580472 (E_RNA) where: Base-Base interactions energy: -159.712 where: short stacking energy: -85.308 Base-Backbone interact. energy: 0.490 local terms energy: -97.357781 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -219.473831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.473831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.473831 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -61.836 Base-Backbone interact. energy: -0.312 local terms energy: -83.133180 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -10.960 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -125.253590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.253590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.253590 (E_RNA) where: Base-Base interactions energy: -48.666 where: short stacking energy: -43.403 Base-Backbone interact. energy: -0.066 local terms energy: -76.522123 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -108.206649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.206649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.206649 (E_RNA) where: Base-Base interactions energy: -42.030 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.247 local terms energy: -65.929357 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -124.876090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.876090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.876090 (E_RNA) where: Base-Base interactions energy: -59.846 where: short stacking energy: -46.728 Base-Backbone interact. energy: -0.180 local terms energy: -64.850453 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -357.849375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.849375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.849375 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.914 local terms energy: -116.331150 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -354.671044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.671044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.671044 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.665 local terms energy: -116.025724 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -342.077437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.077437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.077437 (E_RNA) where: Base-Base interactions energy: -240.768 where: short stacking energy: -83.886 Base-Backbone interact. energy: -0.895 local terms energy: -100.414476 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -317.938627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.938627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938627 (E_RNA) where: Base-Base interactions energy: -217.012 where: short stacking energy: -97.394 Base-Backbone interact. energy: -0.303 local terms energy: -100.624174 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -284.979617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.979617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.979617 (E_RNA) where: Base-Base interactions energy: -178.814 where: short stacking energy: -72.530 Base-Backbone interact. energy: 0.268 local terms energy: -106.433446 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -209.276296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.276296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.276296 (E_RNA) where: Base-Base interactions energy: -137.000 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.765 local terms energy: -71.510876 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -15.734 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: 87 Temperature: 1.200000 Total energy: -255.438645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.438645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.438645 (E_RNA) where: Base-Base interactions energy: -164.466 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.327 local terms energy: -90.645075 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -16.008 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -127.330824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.330824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.330824 (E_RNA) where: Base-Base interactions energy: -51.246 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.212 local terms energy: -75.872905 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -11.334 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -103.356264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.356264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.356264 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -30.670 Base-Backbone interact. energy: -1.350 local terms energy: -54.256106 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -111.633870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.633870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.633870 (E_RNA) where: Base-Base interactions energy: -54.466 where: short stacking energy: -53.369 Base-Backbone interact. energy: -0.397 local terms energy: -56.770771 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -357.768099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.768099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.768099 (E_RNA) where: Base-Base interactions energy: -238.852 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.749 local terms energy: -118.166958 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -34.410 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -347.121535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.121535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.121535 (E_RNA) where: Base-Base interactions energy: -238.189 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.879 local terms energy: -108.053542 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -349.076764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.076764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.076764 (E_RNA) where: Base-Base interactions energy: -242.934 where: short stacking energy: -90.667 Base-Backbone interact. energy: -0.655 local terms energy: -105.488432 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -322.164648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.164648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.164648 (E_RNA) where: Base-Base interactions energy: -217.051 where: short stacking energy: -98.145 Base-Backbone interact. energy: -0.902 local terms energy: -104.212146 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -302.910814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.910814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.910814 (E_RNA) where: Base-Base interactions energy: -199.132 where: short stacking energy: -86.250 Base-Backbone interact. energy: 0.055 local terms energy: -103.833720 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -222.568882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.568882 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.298 local terms energy: -81.530647 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -135.835368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.835368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.835368 (E_RNA) where: Base-Base interactions energy: -69.237 where: short stacking energy: -53.315 Base-Backbone interact. energy: -0.350 local terms energy: -66.247722 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -232.515543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.515543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.515543 (E_RNA) where: Base-Base interactions energy: -141.127 where: short stacking energy: -57.109 Base-Backbone interact. energy: -0.496 local terms energy: -90.891968 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -121.430692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.430692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.430692 (E_RNA) where: Base-Base interactions energy: -55.212 where: short stacking energy: -38.836 Base-Backbone interact. energy: -1.738 local terms energy: -64.480155 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -103.569136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.569136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.569136 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -42.762 Base-Backbone interact. energy: -0.059 local terms energy: -58.269368 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -364.468728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.468728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.468728 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.212 local terms energy: -117.180415 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -351.120479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.120479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.120479 (E_RNA) where: Base-Base interactions energy: -242.931 where: short stacking energy: -97.744 Base-Backbone interact. energy: -1.278 local terms energy: -106.911706 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -347.331888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.331888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.331888 (E_RNA) where: Base-Base interactions energy: -243.373 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.239 local terms energy: -103.719403 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -296.886910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.886910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.886910 (E_RNA) where: Base-Base interactions energy: -197.751 where: short stacking energy: -85.112 Base-Backbone interact. energy: -1.359 local terms energy: -97.776746 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -310.230640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.230640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.230640 (E_RNA) where: Base-Base interactions energy: -215.469 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.004 local terms energy: -94.758427 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -227.172759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.172759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.172759 (E_RNA) where: Base-Base interactions energy: -144.059 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.450 local terms energy: -82.664537 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -126.565347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.565347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.565347 (E_RNA) where: Base-Base interactions energy: -55.499 where: short stacking energy: -44.971 Base-Backbone interact. energy: -0.063 local terms energy: -71.002880 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -234.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.094021 (E_RNA) where: Base-Base interactions energy: -154.068 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.081 local terms energy: -79.944935 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -16.590 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: 89 Temperature: 1.300000 Total energy: -121.964597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.964597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.964597 (E_RNA) where: Base-Base interactions energy: -60.787 where: short stacking energy: -44.690 Base-Backbone interact. energy: -0.118 local terms energy: -61.059121 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -92.599126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.599126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.599126 (E_RNA) where: Base-Base interactions energy: -27.405 where: short stacking energy: -23.922 Base-Backbone interact. energy: -0.477 local terms energy: -64.717040 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: 3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -356.680773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.680773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.680773 (E_RNA) where: Base-Base interactions energy: -256.563 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.483 local terms energy: -99.635651 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -26.099 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -352.983616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.983616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.983616 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.116 local terms energy: -113.257216 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -353.219205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.219205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.219205 (E_RNA) where: Base-Base interactions energy: -230.766 where: short stacking energy: -105.607 Base-Backbone interact. energy: -0.384 local terms energy: -122.069843 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -34.856 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -286.343807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.343807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.343807 (E_RNA) where: Base-Base interactions energy: -185.477 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.698 local terms energy: -100.168894 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -25.766 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -302.581036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.581036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.581036 (E_RNA) where: Base-Base interactions energy: -212.672 where: short stacking energy: -94.503 Base-Backbone interact. energy: 0.469 local terms energy: -90.378229 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -197.480916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.480916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.480916 (E_RNA) where: Base-Base interactions energy: -107.817 where: short stacking energy: -63.311 Base-Backbone interact. energy: 2.821 local terms energy: -92.484140 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -14.507 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -243.668359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.668359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.668359 (E_RNA) where: Base-Base interactions energy: -156.831 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.606 local terms energy: -86.231339 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -16.712 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -160.713783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.713783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713783 (E_RNA) where: Base-Base interactions energy: -92.950 where: short stacking energy: -45.219 Base-Backbone interact. energy: 2.551 local terms energy: -70.314723 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -117.032076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.032076 (E_RNA) where: Base-Base interactions energy: -63.374 where: short stacking energy: -34.672 Base-Backbone interact. energy: -0.168 local terms energy: -53.490102 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -125.638307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.638307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.638307 (E_RNA) where: Base-Base interactions energy: -71.064 where: short stacking energy: -37.349 Base-Backbone interact. energy: -0.269 local terms energy: -54.305115 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -2.711 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -360.503775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.503775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.503775 (E_RNA) where: Base-Base interactions energy: -253.505 where: short stacking energy: -90.488 Base-Backbone interact. energy: -1.611 local terms energy: -105.388083 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -356.087063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.087063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.087063 (E_RNA) where: Base-Base interactions energy: -247.243 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.082 local terms energy: -108.762321 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.952 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -349.403363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.403363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.403363 (E_RNA) where: Base-Base interactions energy: -235.405 where: short stacking energy: -101.035 Base-Backbone interact. energy: -1.646 local terms energy: -112.351925 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -309.242769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.242769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.242769 (E_RNA) where: Base-Base interactions energy: -212.587 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.637 local terms energy: -96.019564 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -26.654 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: 91 Temperature: 1.100000 Total energy: -286.966926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.966926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.966926 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.059 local terms energy: -78.065902 where: bonds (distance) C4'-P energy: -9.823 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -9.508 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -238.930830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.930830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.930830 (E_RNA) where: Base-Base interactions energy: -162.052 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.513 local terms energy: -76.366286 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -16.174 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: 91 Temperature: 1.200000 Total energy: -202.456004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.456004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.456004 (E_RNA) where: Base-Base interactions energy: -120.636 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.344 local terms energy: -81.476115 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -20.557 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -126.770727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.770727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.770727 (E_RNA) where: Base-Base interactions energy: -51.633 where: short stacking energy: -41.616 Base-Backbone interact. energy: -0.300 local terms energy: -74.837583 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -107.960385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.960385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.960385 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -27.318 Base-Backbone interact. energy: 0.136 local terms energy: -63.330156 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: 1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -98.685629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685629 (E_RNA) where: Base-Base interactions energy: -38.069 where: short stacking energy: -31.490 Base-Backbone interact. energy: -1.185 local terms energy: -59.430964 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -355.523887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.523887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.523887 (E_RNA) where: Base-Base interactions energy: -251.194 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.498 local terms energy: -103.832332 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -344.865680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.865680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.865680 (E_RNA) where: Base-Base interactions energy: -231.102 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.789 local terms energy: -112.974941 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -352.595842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.595842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.595842 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.738 local terms energy: -111.315722 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -302.993823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.993823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.993823 (E_RNA) where: Base-Base interactions energy: -206.402 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.092 local terms energy: -96.499571 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -8.550 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -292.863081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.863081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.863081 (E_RNA) where: Base-Base interactions energy: -202.428 where: short stacking energy: -86.687 Base-Backbone interact. energy: 0.322 local terms energy: -90.757540 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -18.271 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: 92 Temperature: 1.150000 Total energy: -246.742993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.742993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.742993 (E_RNA) where: Base-Base interactions energy: -156.743 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.045 local terms energy: -89.955292 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -222.606142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.606142 (E_RNA) where: Base-Base interactions energy: -136.716 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.418 local terms energy: -85.472235 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -134.213168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.213168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.213168 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -66.568 Base-Backbone interact. energy: 0.965 local terms energy: -68.610878 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -118.713361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.713361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.713361 (E_RNA) where: Base-Base interactions energy: -48.061 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.035 local terms energy: -70.616606 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -7.089 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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -133.674112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.674112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.674112 (E_RNA) where: Base-Base interactions energy: -61.503 where: short stacking energy: -53.218 Base-Backbone interact. energy: -0.099 local terms energy: -72.072460 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -363.329050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.329050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329050 (E_RNA) where: Base-Base interactions energy: -257.272 where: short stacking energy: -105.196 Base-Backbone interact. energy: -0.279 local terms energy: -105.778217 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -23.582 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -350.655391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.655391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.655391 (E_RNA) where: Base-Base interactions energy: -235.233 where: short stacking energy: -107.975 Base-Backbone interact. energy: 0.339 local terms energy: -115.762038 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -33.143 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -344.211774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.211774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.211774 (E_RNA) where: Base-Base interactions energy: -229.261 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.631 local terms energy: -114.320201 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -31.000 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: 93 Temperature: 1.050000 Total energy: -304.518807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.518807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.518807 (E_RNA) where: Base-Base interactions energy: -209.968 where: short stacking energy: -97.761 Base-Backbone interact. energy: -1.128 local terms energy: -93.422428 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -24.060 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -305.157019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.157019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.157019 (E_RNA) where: Base-Base interactions energy: -212.212 where: short stacking energy: -89.344 Base-Backbone interact. energy: -0.002 local terms energy: -92.942931 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -285.837787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.837787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.837787 (E_RNA) where: Base-Base interactions energy: -194.820 where: short stacking energy: -98.000 Base-Backbone interact. energy: -0.003 local terms energy: -91.014974 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -236.292559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.292559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.292559 (E_RNA) where: Base-Base interactions energy: -146.010 where: short stacking energy: -67.118 Base-Backbone interact. energy: -0.744 local terms energy: -89.537864 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -115.871413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.871413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.871413 (E_RNA) where: Base-Base interactions energy: -53.318 where: short stacking energy: -45.198 Base-Backbone interact. energy: -0.437 local terms energy: -62.116631 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -108.395745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.395745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.395745 (E_RNA) where: Base-Base interactions energy: -35.881 where: short stacking energy: -33.875 Base-Backbone interact. energy: -0.115 local terms energy: -72.400310 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -103.731828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.731828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.731828 (E_RNA) where: Base-Base interactions energy: -48.448 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.016 local terms energy: -55.267289 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -353.892699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.892699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.892699 (E_RNA) where: Base-Base interactions energy: -239.220 where: short stacking energy: -99.761 Base-Backbone interact. energy: -2.059 local terms energy: -112.613849 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -355.371626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.371626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.371626 (E_RNA) where: Base-Base interactions energy: -246.455 where: short stacking energy: -105.006 Base-Backbone interact. energy: -1.319 local terms energy: -107.597191 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -347.348213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.348213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.348213 (E_RNA) where: Base-Base interactions energy: -236.435 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.001 local terms energy: -110.911878 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -301.112797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.112797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.112797 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -93.794 Base-Backbone interact. energy: -1.329 local terms energy: -90.820636 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -294.212811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.212811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.212811 (E_RNA) where: Base-Base interactions energy: -191.246 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.105 local terms energy: -102.861321 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -250.461392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.461392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.461392 (E_RNA) where: Base-Base interactions energy: -156.725 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.718 local terms energy: -93.018856 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -25.694 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -230.326818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.326818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.326818 (E_RNA) where: Base-Base interactions energy: -150.534 where: short stacking energy: -67.641 Base-Backbone interact. energy: 1.281 local terms energy: -81.073955 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -118.702389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.702389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.702389 (E_RNA) where: Base-Base interactions energy: -54.813 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.039 local terms energy: -63.850071 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -108.940435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.940435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.940435 (E_RNA) where: Base-Base interactions energy: -48.388 where: short stacking energy: -44.466 Base-Backbone interact. energy: -0.201 local terms energy: -60.351597 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -8.709 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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -95.688261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.688261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.688261 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -33.937 Base-Backbone interact. energy: -0.357 local terms energy: -58.810213 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: 3.464 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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -353.049789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.049789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.049789 (E_RNA) where: Base-Base interactions energy: -246.329 where: short stacking energy: -93.301 Base-Backbone interact. energy: -1.086 local terms energy: -105.635128 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -346.763716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.763716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.763716 (E_RNA) where: Base-Base interactions energy: -232.517 where: short stacking energy: -101.318 Base-Backbone interact. energy: -0.277 local terms energy: -113.969332 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -26.500 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -337.404708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.404708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.404708 (E_RNA) where: Base-Base interactions energy: -229.240 where: short stacking energy: -96.829 Base-Backbone interact. energy: -1.118 local terms energy: -107.047163 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -298.427496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.427496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.427496 (E_RNA) where: Base-Base interactions energy: -201.673 where: short stacking energy: -93.316 Base-Backbone interact. energy: -0.179 local terms energy: -96.575909 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -28.148 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -298.779610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.779610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.779610 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -78.271 Base-Backbone interact. energy: -0.104 local terms energy: -104.041957 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -25.004 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -257.866389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.866389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.866389 (E_RNA) where: Base-Base interactions energy: -161.810 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.087 local terms energy: -95.969905 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -26.810 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -260.536405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.536405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536405 (E_RNA) where: Base-Base interactions energy: -174.362 where: short stacking energy: -80.268 Base-Backbone interact. energy: -0.311 local terms energy: -85.862974 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -116.114777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.114777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.114777 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -44.109 Base-Backbone interact. energy: -1.012 local terms energy: -68.004698 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -117.871220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.871220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.871220 (E_RNA) where: Base-Base interactions energy: -51.246 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.624 local terms energy: -66.000941 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.606 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -102.133445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.133445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.133445 (E_RNA) where: Base-Base interactions energy: -35.152 where: short stacking energy: -31.581 Base-Backbone interact. energy: -0.188 local terms energy: -66.793111 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -360.554326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.554326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.554326 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -107.920 Base-Backbone interact. energy: -1.030 local terms energy: -104.755860 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -347.141293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.141293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.141293 (E_RNA) where: Base-Base interactions energy: -241.654 where: short stacking energy: -94.681 Base-Backbone interact. energy: -1.253 local terms energy: -104.234210 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -349.251277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.251277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.251277 (E_RNA) where: Base-Base interactions energy: -236.438 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.893 local terms energy: -111.921023 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -300.019767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.019767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.019767 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -102.613 Base-Backbone interact. energy: 1.799 local terms energy: -106.462532 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -299.540780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.540780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.540780 (E_RNA) where: Base-Base interactions energy: -207.313 where: short stacking energy: -88.359 Base-Backbone interact. energy: 0.908 local terms energy: -93.135009 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -20.454 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -249.532848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.532848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.532848 (E_RNA) where: Base-Base interactions energy: -156.285 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.160 local terms energy: -93.087302 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -264.965314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.965314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.965314 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -84.584 Base-Backbone interact. energy: -0.098 local terms energy: -83.739106 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -118.565439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.565439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.565439 (E_RNA) where: Base-Base interactions energy: -48.640 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.071 local terms energy: -69.854131 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -115.576824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.576824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.576824 (E_RNA) where: Base-Base interactions energy: -40.339 where: short stacking energy: -33.133 Base-Backbone interact. energy: 0.725 local terms energy: -75.963046 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -108.785932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.785932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.785932 (E_RNA) where: Base-Base interactions energy: -44.734 where: short stacking energy: -42.538 Base-Backbone interact. energy: 1.019 local terms energy: -65.071573 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -357.114172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.114172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.114172 (E_RNA) where: Base-Base interactions energy: -243.217 where: short stacking energy: -108.271 Base-Backbone interact. energy: -0.290 local terms energy: -113.606432 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -354.558038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.558038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.558038 (E_RNA) where: Base-Base interactions energy: -241.016 where: short stacking energy: -106.211 Base-Backbone interact. energy: -0.641 local terms energy: -112.900575 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.623 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: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -345.165124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.165124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.165124 (E_RNA) where: Base-Base interactions energy: -239.752 where: short stacking energy: -92.698 Base-Backbone interact. energy: -1.231 local terms energy: -104.182244 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -314.827666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.827666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.827666 (E_RNA) where: Base-Base interactions energy: -208.555 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.787 local terms energy: -105.485485 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -27.673 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -273.640298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.640298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.640298 (E_RNA) where: Base-Base interactions energy: -173.571 where: short stacking energy: -83.428 Base-Backbone interact. energy: -0.152 local terms energy: -99.917610 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -237.108851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.108851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.108851 (E_RNA) where: Base-Base interactions energy: -152.391 where: short stacking energy: -73.329 Base-Backbone interact. energy: 0.528 local terms energy: -85.246437 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -247.317655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.317655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.317655 (E_RNA) where: Base-Base interactions energy: -154.209 where: short stacking energy: -80.643 Base-Backbone interact. energy: -0.057 local terms energy: -93.051200 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -117.629553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.629553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.629553 (E_RNA) where: Base-Base interactions energy: -54.592 where: short stacking energy: -40.713 Base-Backbone interact. energy: -0.102 local terms energy: -62.936044 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -9.909 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: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -113.312630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.312630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.312630 (E_RNA) where: Base-Base interactions energy: -40.598 where: short stacking energy: -37.430 Base-Backbone interact. energy: -0.805 local terms energy: -71.909427 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -110.859874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.859874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.859874 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.320 local terms energy: -66.066533 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -357.082151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.082151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.082151 (E_RNA) where: Base-Base interactions energy: -243.872 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.007 local terms energy: -113.203190 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -31.032 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -351.056664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.056664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.056664 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.001 local terms energy: -104.492917 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -347.005329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.005329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.005329 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -97.161 Base-Backbone interact. energy: -1.363 local terms energy: -110.887406 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -26.389 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -317.322799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.322799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.322799 (E_RNA) where: Base-Base interactions energy: -221.630 where: short stacking energy: -96.545 Base-Backbone interact. energy: -1.037 local terms energy: -94.655598 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -28.202 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -265.540388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.540388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.540388 (E_RNA) where: Base-Base interactions energy: -165.247 where: short stacking energy: -89.998 Base-Backbone interact. energy: -0.020 local terms energy: -100.273383 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -205.485729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.485729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.485729 (E_RNA) where: Base-Base interactions energy: -119.679 where: short stacking energy: -68.138 Base-Backbone interact. energy: -0.357 local terms energy: -85.449797 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -14.985 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -222.789675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.789675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.789675 (E_RNA) where: Base-Base interactions energy: -138.808 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.207 local terms energy: -83.774167 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -117.694243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.694243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.694243 (E_RNA) where: Base-Base interactions energy: -46.741 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.398 local terms energy: -70.555150 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -119.511503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.511503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.511503 (E_RNA) where: Base-Base interactions energy: -50.728 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.121 local terms energy: -68.663074 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -103.366645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.366645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.366645 (E_RNA) where: Base-Base interactions energy: -48.816 where: short stacking energy: -48.816 Base-Backbone interact. energy: 0.844 local terms energy: -55.394363 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -3.060 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -353.612145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.612145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.612145 (E_RNA) where: Base-Base interactions energy: -243.863 where: short stacking energy: -113.239 Base-Backbone interact. energy: -1.648 local terms energy: -108.101022 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -32.605 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -345.297140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.297140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.297140 (E_RNA) where: Base-Base interactions energy: -241.353 where: short stacking energy: -100.721 Base-Backbone interact. energy: -0.113 local terms energy: -103.830651 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -339.488403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.488403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.488403 (E_RNA) where: Base-Base interactions energy: -234.951 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.002 local terms energy: -104.535360 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -30.208 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -291.883470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.883470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.883470 (E_RNA) where: Base-Base interactions energy: -191.944 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.296 local terms energy: -99.644120 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -23.180 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -308.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.902411 (E_RNA) where: Base-Base interactions energy: -213.600 where: short stacking energy: -97.261 Base-Backbone interact. energy: -0.772 local terms energy: -94.530333 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -246.376107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.376107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.376107 (E_RNA) where: Base-Base interactions energy: -155.595 where: short stacking energy: -76.051 Base-Backbone interact. energy: -0.077 local terms energy: -90.704408 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -223.608658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.608658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.608658 (E_RNA) where: Base-Base interactions energy: -135.967 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.042 local terms energy: -87.599873 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -135.738021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.738021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.738021 (E_RNA) where: Base-Base interactions energy: -59.152 where: short stacking energy: -57.890 Base-Backbone interact. energy: 0.280 local terms energy: -76.866577 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -113.976067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.976067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.976067 (E_RNA) where: Base-Base interactions energy: -45.696 where: short stacking energy: -44.712 Base-Backbone interact. energy: -0.166 local terms energy: -68.114684 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -108.495506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.495506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.495506 (E_RNA) where: Base-Base interactions energy: -38.940 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.079 local terms energy: -69.477120 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -352.564874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.564874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.564874 (E_RNA) where: Base-Base interactions energy: -240.402 where: short stacking energy: -105.604 Base-Backbone interact. energy: -1.899 local terms energy: -110.263905 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -352.724671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.724671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.724671 (E_RNA) where: Base-Base interactions energy: -237.504 where: short stacking energy: -105.421 Base-Backbone interact. energy: -1.135 local terms energy: -114.085132 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -32.460 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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -340.738690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.738690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.738690 (E_RNA) where: Base-Base interactions energy: -237.415 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.456 local terms energy: -102.867314 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -293.868335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.868335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.868335 (E_RNA) where: Base-Base interactions energy: -202.807 where: short stacking energy: -91.317 Base-Backbone interact. energy: -0.013 local terms energy: -91.048368 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -308.666436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.666436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.666436 (E_RNA) where: Base-Base interactions energy: -217.753 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.058 local terms energy: -90.855493 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -266.166806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.166806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.166806 (E_RNA) where: Base-Base interactions energy: -166.573 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.024 local terms energy: -99.569935 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -233.328588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.328588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.328588 (E_RNA) where: Base-Base interactions energy: -147.553 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.172 local terms energy: -85.604162 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -123.597609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.597609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.597609 (E_RNA) where: Base-Base interactions energy: -59.390 where: short stacking energy: -49.485 Base-Backbone interact. energy: -0.118 local terms energy: -64.089943 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.389 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -120.418093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.418093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.418093 (E_RNA) where: Base-Base interactions energy: -46.823 where: short stacking energy: -38.900 Base-Backbone interact. energy: -0.057 local terms energy: -73.538055 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -7.986 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -114.054602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.054602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.054602 (E_RNA) where: Base-Base interactions energy: -38.663 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.175 local terms energy: -75.217241 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.854 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -351.898151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.898151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.898151 (E_RNA) where: Base-Base interactions energy: -242.252 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.022 local terms energy: -109.623941 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -338.732011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.732011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.732011 (E_RNA) where: Base-Base interactions energy: -239.643 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.069 local terms energy: -99.019879 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -331.439765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.439765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.439765 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.316 local terms energy: -102.987742 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -301.140273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.140273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.140273 (E_RNA) where: Base-Base interactions energy: -205.607 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.239 local terms energy: -95.294572 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -296.681920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.681920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.681920 (E_RNA) where: Base-Base interactions energy: -199.219 where: short stacking energy: -90.488 Base-Backbone interact. energy: -0.466 local terms energy: -96.996972 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -25.682 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -250.218103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.218103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.218103 (E_RNA) where: Base-Base interactions energy: -162.122 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.319 local terms energy: -87.776657 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -243.322191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.322191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.322191 (E_RNA) where: Base-Base interactions energy: -156.071 where: short stacking energy: -75.298 Base-Backbone interact. energy: -0.097 local terms energy: -87.154191 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -118.378871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.378871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.378871 (E_RNA) where: Base-Base interactions energy: -63.391 where: short stacking energy: -49.605 Base-Backbone interact. energy: -0.329 local terms energy: -54.659105 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -143.074431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.074431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.074431 (E_RNA) where: Base-Base interactions energy: -73.059 where: short stacking energy: -55.917 Base-Backbone interact. energy: -1.632 local terms energy: -68.383746 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -104.668124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.668124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.668124 (E_RNA) where: Base-Base interactions energy: -36.626 where: short stacking energy: -27.102 Base-Backbone interact. energy: -0.185 local terms energy: -67.857622 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: 0.256 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: 102 Temperature: 0.900000 Total energy: -354.094762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.094762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.094762 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -103.734 Base-Backbone interact. energy: 0.870 local terms energy: -116.699549 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -28.992 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -342.925567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.925567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.925567 (E_RNA) where: Base-Base interactions energy: -236.818 where: short stacking energy: -100.152 Base-Backbone interact. energy: -1.032 local terms energy: -105.075483 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -340.911851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.911851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.911851 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.459 local terms energy: -107.340080 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -303.511436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.511436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.511436 (E_RNA) where: Base-Base interactions energy: -204.964 where: short stacking energy: -89.697 Base-Backbone interact. energy: 0.669 local terms energy: -99.216866 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -294.744369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.744369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.744369 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -87.191 Base-Backbone interact. energy: -0.106 local terms energy: -93.588693 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -252.777048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.777048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.777048 (E_RNA) where: Base-Base interactions energy: -164.680 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.082 local terms energy: -88.015339 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -17.923 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -243.182830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.182830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.182830 (E_RNA) where: Base-Base interactions energy: -152.167 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.131 local terms energy: -90.885278 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -23.996 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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -124.218155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.218155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.218155 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.345 local terms energy: -70.210824 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -3.846 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -132.698780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.698780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.698780 (E_RNA) where: Base-Base interactions energy: -70.351 where: short stacking energy: -46.100 Base-Backbone interact. energy: -0.383 local terms energy: -61.964015 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -113.921468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.921468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.921468 (E_RNA) where: Base-Base interactions energy: -48.873 where: short stacking energy: -37.017 Base-Backbone interact. energy: -0.176 local terms energy: -64.873419 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -353.185605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.185605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.185605 (E_RNA) where: Base-Base interactions energy: -239.699 where: short stacking energy: -109.114 Base-Backbone interact. energy: -0.468 local terms energy: -113.019063 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -32.932 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -342.792855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.792855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.792855 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.742 local terms energy: -94.857789 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -23.441 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -350.227277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.227277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.227277 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -105.308 Base-Backbone interact. energy: -1.285 local terms energy: -104.634716 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -31.981 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -322.108058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.108058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.108058 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.003 local terms energy: -110.942336 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -28.118 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -307.599071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.599071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.599071 (E_RNA) where: Base-Base interactions energy: -201.271 where: short stacking energy: -105.471 Base-Backbone interact. energy: -0.638 local terms energy: -105.690032 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -248.285141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.285141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.285141 (E_RNA) where: Base-Base interactions energy: -159.992 where: short stacking energy: -82.632 Base-Backbone interact. energy: -0.247 local terms energy: -88.046826 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -240.884061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.884061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.884061 (E_RNA) where: Base-Base interactions energy: -158.796 where: short stacking energy: -70.370 Base-Backbone interact. energy: -0.522 local terms energy: -81.566628 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -114.743526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.743526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.743526 (E_RNA) where: Base-Base interactions energy: -40.197 where: short stacking energy: -39.103 Base-Backbone interact. energy: -0.513 local terms energy: -74.033724 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -136.276369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.276369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.276369 (E_RNA) where: Base-Base interactions energy: -73.484 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.435 local terms energy: -62.357694 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -94.691059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.691059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.691059 (E_RNA) where: Base-Base interactions energy: -36.256 where: short stacking energy: -36.256 Base-Backbone interact. energy: -0.278 local terms energy: -58.157461 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -1.213 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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -349.065195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.065195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.065195 (E_RNA) where: Base-Base interactions energy: -252.694 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.632 local terms energy: -95.738697 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -348.677863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.677863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.677863 (E_RNA) where: Base-Base interactions energy: -231.272 where: short stacking energy: -110.659 Base-Backbone interact. energy: -1.100 local terms energy: -116.306012 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -34.832 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -325.171180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.171180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.171180 (E_RNA) where: Base-Base interactions energy: -221.656 where: short stacking energy: -104.276 Base-Backbone interact. energy: 0.730 local terms energy: -104.245582 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -338.085907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.085907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.085907 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -104.614 Base-Backbone interact. energy: -0.211 local terms energy: -105.858437 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -310.656865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.656865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.656865 (E_RNA) where: Base-Base interactions energy: -203.530 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.327 local terms energy: -106.800627 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -266.361286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.361286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.361286 (E_RNA) where: Base-Base interactions energy: -184.831 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.727 local terms energy: -80.803595 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -249.734292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.734292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.734292 (E_RNA) where: Base-Base interactions energy: -153.094 where: short stacking energy: -74.209 Base-Backbone interact. energy: -0.056 local terms energy: -96.584245 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -127.688776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.688776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.688776 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -37.919 Base-Backbone interact. energy: 0.061 local terms energy: -67.571967 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -8.195 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -100.362774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.362774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.362774 (E_RNA) where: Base-Base interactions energy: -41.694 where: short stacking energy: -27.188 Base-Backbone interact. energy: 0.039 local terms energy: -58.707558 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: 2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -126.334117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.334117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.334117 (E_RNA) where: Base-Base interactions energy: -55.591 where: short stacking energy: -33.562 Base-Backbone interact. energy: -0.422 local terms energy: -70.321183 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -357.995251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.995251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995251 (E_RNA) where: Base-Base interactions energy: -246.202 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.896 local terms energy: -110.897929 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -338.955532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.955532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.955532 (E_RNA) where: Base-Base interactions energy: -230.145 where: short stacking energy: -108.328 Base-Backbone interact. energy: -0.554 local terms energy: -108.255871 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -336.604125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.604125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.604125 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -101.815 Base-Backbone interact. energy: -0.197 local terms energy: -112.022038 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -338.440220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.440220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.440220 (E_RNA) where: Base-Base interactions energy: -236.228 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.341 local terms energy: -101.870489 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -33.428 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -330.481997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.481997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.481997 (E_RNA) where: Base-Base interactions energy: -218.766 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.805 local terms energy: -110.910884 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -293.508622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.508622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.508622 (E_RNA) where: Base-Base interactions energy: -195.549 where: short stacking energy: -82.276 Base-Backbone interact. energy: -0.003 local terms energy: -97.955970 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -236.341873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.341873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.341873 (E_RNA) where: Base-Base interactions energy: -156.272 where: short stacking energy: -75.294 Base-Backbone interact. energy: -0.133 local terms energy: -79.937106 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -116.949394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.949394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.949394 (E_RNA) where: Base-Base interactions energy: -52.975 where: short stacking energy: -48.072 Base-Backbone interact. energy: 0.156 local terms energy: -64.130283 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -121.960095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.960095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.960095 (E_RNA) where: Base-Base interactions energy: -53.117 where: short stacking energy: -53.104 Base-Backbone interact. energy: -0.310 local terms energy: -68.533242 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -6.706 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -101.585928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.585928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.585928 (E_RNA) where: Base-Base interactions energy: -31.702 where: short stacking energy: -21.877 Base-Backbone interact. energy: -0.185 local terms energy: -69.699022 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: 0.812 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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -364.081169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.081169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.081169 (E_RNA) where: Base-Base interactions energy: -257.659 where: short stacking energy: -105.915 Base-Backbone interact. energy: -1.371 local terms energy: -105.050628 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -324.806424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.806424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.806424 (E_RNA) where: Base-Base interactions energy: -219.823 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.371 local terms energy: -104.612400 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -335.913573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.913573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.913573 (E_RNA) where: Base-Base interactions energy: -229.060 where: short stacking energy: -97.848 Base-Backbone interact. energy: -1.867 local terms energy: -104.987088 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -346.179052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.179052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.179052 (E_RNA) where: Base-Base interactions energy: -233.562 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.863 local terms energy: -111.754001 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -292.189270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.189270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.189270 (E_RNA) where: Base-Base interactions energy: -196.760 where: short stacking energy: -82.237 Base-Backbone interact. energy: 1.711 local terms energy: -97.141086 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -268.605445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.605445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.605445 (E_RNA) where: Base-Base interactions energy: -183.702 where: short stacking energy: -81.908 Base-Backbone interact. energy: 0.716 local terms energy: -85.619923 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -26.090 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: 106 Temperature: 1.200000 Total energy: -227.683178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.683178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.683178 (E_RNA) where: Base-Base interactions energy: -132.726 where: short stacking energy: -68.530 Base-Backbone interact. energy: -0.295 local terms energy: -94.662100 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -123.365581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.365581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.365581 (E_RNA) where: Base-Base interactions energy: -61.838 where: short stacking energy: -43.341 Base-Backbone interact. energy: 0.780 local terms energy: -62.307765 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -143.107886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.107886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.107886 (E_RNA) where: Base-Base interactions energy: -70.113 where: short stacking energy: -38.678 Base-Backbone interact. energy: -0.309 local terms energy: -72.685232 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -106.959708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.959708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.959708 (E_RNA) where: Base-Base interactions energy: -43.247 where: short stacking energy: -35.188 Base-Backbone interact. energy: -0.183 local terms energy: -63.529872 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: 1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -354.525823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.525823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.525823 (E_RNA) where: Base-Base interactions energy: -248.496 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.637 local terms energy: -105.392881 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -27.013 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -356.161512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.161512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.161512 (E_RNA) where: Base-Base interactions energy: -239.202 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.417 local terms energy: -116.542601 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -32.938 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -322.937549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.937549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.937549 (E_RNA) where: Base-Base interactions energy: -222.956 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.859 local terms energy: -99.122735 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -334.987489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.987489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.987489 (E_RNA) where: Base-Base interactions energy: -227.637 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.552 local terms energy: -106.798729 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -32.561 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: 107 Temperature: 1.100000 Total energy: -262.215098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.215098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.215098 (E_RNA) where: Base-Base interactions energy: -172.964 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.099 local terms energy: -89.152349 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -250.979161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.979161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.979161 (E_RNA) where: Base-Base interactions energy: -154.691 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.080 local terms energy: -96.207648 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -249.282041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.282041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.282041 (E_RNA) where: Base-Base interactions energy: -164.066 where: short stacking energy: -75.168 Base-Backbone interact. energy: -1.295 local terms energy: -83.921666 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -119.864276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.864276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.864276 (E_RNA) where: Base-Base interactions energy: -55.425 where: short stacking energy: -45.090 Base-Backbone interact. energy: 5.026 local terms energy: -69.464709 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -4.111 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -119.031813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.031813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.031813 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -44.423 Base-Backbone interact. energy: -0.447 local terms energy: -70.628469 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -104.341817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.341817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341817 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -37.763 Base-Backbone interact. energy: 0.466 local terms energy: -67.045218 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -8.047 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -359.743080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.743080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.743080 (E_RNA) where: Base-Base interactions energy: -242.253 where: short stacking energy: -109.809 Base-Backbone interact. energy: -1.034 local terms energy: -116.456196 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.349 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: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -350.196230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.196230 (E_RNA) where: Base-Base interactions energy: -247.456 where: short stacking energy: -98.330 Base-Backbone interact. energy: -1.162 local terms energy: -101.578339 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -340.683234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.683234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.683234 (E_RNA) where: Base-Base interactions energy: -236.531 where: short stacking energy: -106.500 Base-Backbone interact. energy: -1.742 local terms energy: -102.409809 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -319.322993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.322993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.322993 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -92.426 Base-Backbone interact. energy: -0.008 local terms energy: -110.669240 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -259.077967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.077967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.077967 (E_RNA) where: Base-Base interactions energy: -160.713 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.038 local terms energy: -98.327010 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -256.651027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.651027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.651027 (E_RNA) where: Base-Base interactions energy: -159.726 where: short stacking energy: -75.168 Base-Backbone interact. energy: -0.040 local terms energy: -96.885231 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -18.279 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: 108 Temperature: 1.200000 Total energy: -251.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.438389 (E_RNA) where: Base-Base interactions energy: -163.912 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.786 local terms energy: -86.740350 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -118.667749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.667749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.667749 (E_RNA) where: Base-Base interactions energy: -38.025 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.185 local terms energy: -80.457407 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -115.867902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.867902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.867902 (E_RNA) where: Base-Base interactions energy: -45.059 where: short stacking energy: -38.650 Base-Backbone interact. energy: -0.198 local terms energy: -70.610673 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -97.727865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.727865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.727865 (E_RNA) where: Base-Base interactions energy: -29.733 where: short stacking energy: -29.733 Base-Backbone interact. energy: 1.841 local terms energy: -69.835787 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -358.415703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.415703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.415703 (E_RNA) where: Base-Base interactions energy: -243.871 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.532 local terms energy: -114.012394 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -357.810022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.810022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.810022 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -93.744 Base-Backbone interact. energy: -0.764 local terms energy: -105.629761 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -28.380 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -339.973904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.973904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.973904 (E_RNA) where: Base-Base interactions energy: -225.344 where: short stacking energy: -106.257 Base-Backbone interact. energy: -1.054 local terms energy: -113.575480 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -30.109 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -313.243279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.243279 (E_RNA) where: Base-Base interactions energy: -205.837 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.004 local terms energy: -107.402869 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -251.230649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.230649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.230649 (E_RNA) where: Base-Base interactions energy: -167.254 where: short stacking energy: -68.721 Base-Backbone interact. energy: -0.046 local terms energy: -83.931406 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -246.994454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.994454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.994454 (E_RNA) where: Base-Base interactions energy: -164.324 where: short stacking energy: -84.464 Base-Backbone interact. energy: -0.111 local terms energy: -82.559284 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -16.951 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: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -231.919277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.919277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.919277 (E_RNA) where: Base-Base interactions energy: -141.354 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.664 local terms energy: -89.901811 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -194.505092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.505092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.505092 (E_RNA) where: Base-Base interactions energy: -106.922 where: short stacking energy: -61.039 Base-Backbone interact. energy: -0.184 local terms energy: -87.399158 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -122.504253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.504253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.504253 (E_RNA) where: Base-Base interactions energy: -59.480 where: short stacking energy: -39.348 Base-Backbone interact. energy: 0.726 local terms energy: -63.750435 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -111.541134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.541134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.541134 (E_RNA) where: Base-Base interactions energy: -49.122 where: short stacking energy: -46.343 Base-Backbone interact. energy: -0.277 local terms energy: -62.142732 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -3.720 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -355.612880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.612880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.612880 (E_RNA) where: Base-Base interactions energy: -243.445 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.657 local terms energy: -111.510385 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -359.417102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.417102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.417102 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -101.868 Base-Backbone interact. energy: -1.975 local terms energy: -110.150086 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -323.767402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.767402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.767402 (E_RNA) where: Base-Base interactions energy: -222.837 where: short stacking energy: -101.545 Base-Backbone interact. energy: -0.189 local terms energy: -100.741101 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -314.313436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.313436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.313436 (E_RNA) where: Base-Base interactions energy: -223.982 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.062 local terms energy: -90.269565 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -254.280787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.280787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.280787 (E_RNA) where: Base-Base interactions energy: -170.271 where: short stacking energy: -88.434 Base-Backbone interact. energy: 0.087 local terms energy: -84.096536 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -22.334 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: 110 Temperature: 1.150000 Total energy: -263.820126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.820126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.820126 (E_RNA) where: Base-Base interactions energy: -182.551 where: short stacking energy: -74.568 Base-Backbone interact. energy: -0.670 local terms energy: -80.599793 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -200.036006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.036006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.036006 (E_RNA) where: Base-Base interactions energy: -116.254 where: short stacking energy: -73.833 Base-Backbone interact. energy: 0.338 local terms energy: -84.120432 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -10.266 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -226.327394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.327394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.327394 (E_RNA) where: Base-Base interactions energy: -153.754 where: short stacking energy: -68.844 Base-Backbone interact. energy: -0.347 local terms energy: -72.226066 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.770 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -116.303651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.303651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.303651 (E_RNA) where: Base-Base interactions energy: -55.964 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.699 local terms energy: -59.640300 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -102.027097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.027097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.027097 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -37.418 Base-Backbone interact. energy: -0.163 local terms energy: -57.557677 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -357.843433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.843433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.843433 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -113.098 Base-Backbone interact. energy: -1.076 local terms energy: -115.777418 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -338.480892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.480892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.480892 (E_RNA) where: Base-Base interactions energy: -231.006 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.338 local terms energy: -107.137003 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -28.504 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -321.695301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.695301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.695301 (E_RNA) where: Base-Base interactions energy: -214.154 where: short stacking energy: -95.246 Base-Backbone interact. energy: -0.067 local terms energy: -107.473616 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -320.468410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.468410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.468410 (E_RNA) where: Base-Base interactions energy: -222.889 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.287 local terms energy: -97.293206 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -267.751737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.751737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.751737 (E_RNA) where: Base-Base interactions energy: -169.638 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.054 local terms energy: -98.060237 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -237.756975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.756975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.756975 (E_RNA) where: Base-Base interactions energy: -145.199 where: short stacking energy: -67.100 Base-Backbone interact. energy: -0.510 local terms energy: -92.048076 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -202.397641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.397641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.397641 (E_RNA) where: Base-Base interactions energy: -123.911 where: short stacking energy: -63.112 Base-Backbone interact. energy: -0.367 local terms energy: -78.118991 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -190.832491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.832491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.832491 (E_RNA) where: Base-Base interactions energy: -109.265 where: short stacking energy: -52.994 Base-Backbone interact. energy: -0.134 local terms energy: -81.433139 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -109.870953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.870953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.870953 (E_RNA) where: Base-Base interactions energy: -44.483 where: short stacking energy: -36.267 Base-Backbone interact. energy: -0.325 local terms energy: -65.062908 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -101.326356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.326356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.326356 (E_RNA) where: Base-Base interactions energy: -34.198 where: short stacking energy: -32.959 Base-Backbone interact. energy: -0.275 local terms energy: -66.853864 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -5.764 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -363.873027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.873027 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.002 local terms energy: -117.628554 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -347.880768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.880768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.880768 (E_RNA) where: Base-Base interactions energy: -239.806 where: short stacking energy: -104.926 Base-Backbone interact. energy: -0.058 local terms energy: -108.016860 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -320.846577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.846577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.846577 (E_RNA) where: Base-Base interactions energy: -215.247 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.071 local terms energy: -105.528289 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -303.546957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.546957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.546957 (E_RNA) where: Base-Base interactions energy: -204.009 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.558 local terms energy: -98.979493 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -240.327105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.327105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.327105 (E_RNA) where: Base-Base interactions energy: -160.663 where: short stacking energy: -70.606 Base-Backbone interact. energy: -1.433 local terms energy: -78.230293 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -254.142410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.142410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.142410 (E_RNA) where: Base-Base interactions energy: -156.637 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.005 local terms energy: -97.500535 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -201.133690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.133690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.133690 (E_RNA) where: Base-Base interactions energy: -125.082 where: short stacking energy: -70.062 Base-Backbone interact. energy: -1.108 local terms energy: -74.943549 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -192.684017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.684017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.684017 (E_RNA) where: Base-Base interactions energy: -114.467 where: short stacking energy: -70.584 Base-Backbone interact. energy: 1.437 local terms energy: -79.653899 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -112.498584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.498584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.498584 (E_RNA) where: Base-Base interactions energy: -43.293 where: short stacking energy: -38.035 Base-Backbone interact. energy: -0.171 local terms energy: -69.034413 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -94.555070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.555070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.555070 (E_RNA) where: Base-Base interactions energy: -35.360 where: short stacking energy: -33.059 Base-Backbone interact. energy: -0.137 local terms energy: -59.058517 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: 1.009 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -360.231120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.231120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.231120 (E_RNA) where: Base-Base interactions energy: -245.801 where: short stacking energy: -109.257 Base-Backbone interact. energy: -0.646 local terms energy: -113.783867 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -328.787315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.787315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.787315 (E_RNA) where: Base-Base interactions energy: -225.603 where: short stacking energy: -102.855 Base-Backbone interact. energy: -0.012 local terms energy: -103.172499 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -333.538230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.538230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.538230 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -107.197 Base-Backbone interact. energy: -0.340 local terms energy: -98.512066 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -336.587230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.587230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.587230 (E_RNA) where: Base-Base interactions energy: -236.594 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.428 local terms energy: -99.565741 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -235.939233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.939233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.939233 (E_RNA) where: Base-Base interactions energy: -154.046 where: short stacking energy: -65.159 Base-Backbone interact. energy: -1.324 local terms energy: -80.569874 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -245.250455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.250455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.250455 (E_RNA) where: Base-Base interactions energy: -155.681 where: short stacking energy: -86.123 Base-Backbone interact. energy: -0.379 local terms energy: -89.190670 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -245.172435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.172435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.172435 (E_RNA) where: Base-Base interactions energy: -154.013 where: short stacking energy: -76.307 Base-Backbone interact. energy: -0.173 local terms energy: -90.986703 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -11.698 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -192.338891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.338891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.338891 (E_RNA) where: Base-Base interactions energy: -113.411 where: short stacking energy: -57.630 Base-Backbone interact. energy: -2.410 local terms energy: -76.518351 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -12.285 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: 113 Temperature: 1.300000 Total energy: -107.977941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.977941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.977941 (E_RNA) where: Base-Base interactions energy: -33.845 where: short stacking energy: -29.657 Base-Backbone interact. energy: -0.173 local terms energy: -73.960262 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -104.095401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.095401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.095401 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -22.293 Base-Backbone interact. energy: 2.570 local terms energy: -61.106784 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -348.801577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.801577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.801577 (E_RNA) where: Base-Base interactions energy: -242.408 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.503 local terms energy: -105.890460 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -327.446037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.446037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.446037 (E_RNA) where: Base-Base interactions energy: -215.867 where: short stacking energy: -93.992 Base-Backbone interact. energy: -0.892 local terms energy: -110.687418 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -344.095148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.095148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.095148 (E_RNA) where: Base-Base interactions energy: -232.172 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.028 local terms energy: -111.894620 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -338.567545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.567545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.567545 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.108 local terms energy: -99.867845 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -257.097429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.097429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.097429 (E_RNA) where: Base-Base interactions energy: -160.631 where: short stacking energy: -82.439 Base-Backbone interact. energy: -0.176 local terms energy: -96.290061 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -18.100 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -225.858513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.858513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.858513 (E_RNA) where: Base-Base interactions energy: -134.058 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.716 local terms energy: -91.084268 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -215.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.410287 (E_RNA) where: Base-Base interactions energy: -136.359 where: short stacking energy: -63.442 Base-Backbone interact. energy: -0.326 local terms energy: -78.725215 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -14.972 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -191.049399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.049399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.049399 (E_RNA) where: Base-Base interactions energy: -109.526 where: short stacking energy: -61.156 Base-Backbone interact. energy: -0.259 local terms energy: -81.264885 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -11.635 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: 114 Temperature: 1.300000 Total energy: -152.680906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.680906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.680906 (E_RNA) where: Base-Base interactions energy: -84.358 where: short stacking energy: -42.974 Base-Backbone interact. energy: -0.441 local terms energy: -67.881665 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -94.301048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.301048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.301048 (E_RNA) where: Base-Base interactions energy: -50.130 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.327 local terms energy: -43.844403 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: 4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -358.352908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.352908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.352908 (E_RNA) where: Base-Base interactions energy: -239.832 where: short stacking energy: -112.921 Base-Backbone interact. energy: -1.750 local terms energy: -116.771199 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -348.768324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.768324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.768324 (E_RNA) where: Base-Base interactions energy: -233.429 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.643 local terms energy: -114.696587 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -326.231789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.231789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.231789 (E_RNA) where: Base-Base interactions energy: -222.507 where: short stacking energy: -96.250 Base-Backbone interact. energy: -1.128 local terms energy: -102.596728 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -337.287242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.287242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.287242 (E_RNA) where: Base-Base interactions energy: -229.042 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.087 local terms energy: -108.158853 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -23.368 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: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -252.718457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.718457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.718457 (E_RNA) where: Base-Base interactions energy: -162.621 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.007 local terms energy: -90.089834 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -250.362447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.362447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.362447 (E_RNA) where: Base-Base interactions energy: -160.516 where: short stacking energy: -76.080 Base-Backbone interact. energy: -0.152 local terms energy: -89.694784 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -131.152465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.152465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.152465 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -60.396 Base-Backbone interact. energy: 0.840 local terms energy: -66.684988 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -5.942 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -165.199992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.199992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.199992 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -51.817 Base-Backbone interact. energy: -0.424 local terms energy: -77.136539 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -187.766221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.766221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.766221 (E_RNA) where: Base-Base interactions energy: -106.304 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.221 local terms energy: -81.241785 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -12.571 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: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -107.124105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.124105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.124105 (E_RNA) where: Base-Base interactions energy: -45.392 where: short stacking energy: -28.334 Base-Backbone interact. energy: -0.265 local terms energy: -61.466659 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -356.955685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.955685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.955685 (E_RNA) where: Base-Base interactions energy: -247.476 where: short stacking energy: -106.628 Base-Backbone interact. energy: -0.751 local terms energy: -108.729027 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -348.037037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.037037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.037037 (E_RNA) where: Base-Base interactions energy: -235.744 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.085 local terms energy: -112.208543 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -353.533992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.533992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.533992 (E_RNA) where: Base-Base interactions energy: -255.577 where: short stacking energy: -97.387 Base-Backbone interact. energy: -0.126 local terms energy: -97.831092 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -319.711467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.711467 (E_RNA) where: Base-Base interactions energy: -213.708 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.013 local terms energy: -105.991296 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -262.325489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.325489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.325489 (E_RNA) where: Base-Base interactions energy: -168.337 where: short stacking energy: -86.794 Base-Backbone interact. energy: -1.329 local terms energy: -92.659212 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -20.855 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -260.496099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.496099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.496099 (E_RNA) where: Base-Base interactions energy: -157.636 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.103 local terms energy: -102.757315 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -22.820 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -168.482265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.482265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.482265 (E_RNA) where: Base-Base interactions energy: -97.673 where: short stacking energy: -57.042 Base-Backbone interact. energy: -0.003 local terms energy: -70.805502 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -10.560 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -129.255104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.255104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.255104 (E_RNA) where: Base-Base interactions energy: -60.325 where: short stacking energy: -53.100 Base-Backbone interact. energy: 2.818 local terms energy: -71.747956 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -106.015250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.015250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.015250 (E_RNA) where: Base-Base interactions energy: -40.190 where: short stacking energy: -33.982 Base-Backbone interact. energy: -0.303 local terms energy: -65.521914 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -93.307535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.307535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.307535 (E_RNA) where: Base-Base interactions energy: -47.886 where: short stacking energy: -30.886 Base-Backbone interact. energy: -0.211 local terms energy: -45.210869 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: 2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -357.731885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.731885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.731885 (E_RNA) where: Base-Base interactions energy: -242.674 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.347 local terms energy: -114.710937 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -350.329935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.329935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.329935 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -91.492 Base-Backbone interact. energy: -0.651 local terms energy: -103.432296 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -23.467 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -337.915781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.915781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.915781 (E_RNA) where: Base-Base interactions energy: -226.812 where: short stacking energy: -99.489 Base-Backbone interact. energy: 0.105 local terms energy: -111.208856 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -315.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.620568 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.039 local terms energy: -98.468143 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -259.340723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.340723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.340723 (E_RNA) where: Base-Base interactions energy: -166.584 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.932 local terms energy: -91.824980 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -14.023 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: 117 Temperature: 1.150000 Total energy: -308.031557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.031557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.031557 (E_RNA) where: Base-Base interactions energy: -204.267 where: short stacking energy: -89.411 Base-Backbone interact. energy: 1.181 local terms energy: -104.945320 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -150.879534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.879534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.879534 (E_RNA) where: Base-Base interactions energy: -68.564 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.102 local terms energy: -82.212934 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -8.384 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -143.267925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.267925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.267925 (E_RNA) where: Base-Base interactions energy: -63.523 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.106 local terms energy: -79.638939 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -8.281 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -108.247722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.247722 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -26.620 Base-Backbone interact. energy: 2.072 local terms energy: -66.695093 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -114.700749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.700749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.700749 (E_RNA) where: Base-Base interactions energy: -49.369 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.416 local terms energy: -64.915189 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -354.043187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.043187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.043187 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -96.537 Base-Backbone interact. energy: -0.472 local terms energy: -105.049167 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -349.228150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.228150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.228150 (E_RNA) where: Base-Base interactions energy: -240.341 where: short stacking energy: -92.695 Base-Backbone interact. energy: -0.808 local terms energy: -108.078690 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -20.960 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -326.630791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.630791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.630791 (E_RNA) where: Base-Base interactions energy: -215.973 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.321 local terms energy: -110.336500 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -337.572203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.572203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.572203 (E_RNA) where: Base-Base interactions energy: -231.887 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.208 local terms energy: -105.477847 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -291.757523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.757523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.757523 (E_RNA) where: Base-Base interactions energy: -194.286 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.010 local terms energy: -97.460819 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -256.553090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.553090 (E_RNA) where: Base-Base interactions energy: -154.225 where: short stacking energy: -77.585 Base-Backbone interact. energy: -0.079 local terms energy: -102.248720 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -133.631664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.631664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.631664 (E_RNA) where: Base-Base interactions energy: -63.781 where: short stacking energy: -38.670 Base-Backbone interact. energy: -0.263 local terms energy: -69.587676 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -109.830546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.830546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.830546 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -30.767 Base-Backbone interact. energy: 0.601 local terms energy: -68.672110 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -106.016657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.016657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.016657 (E_RNA) where: Base-Base interactions energy: -39.465 where: short stacking energy: -33.446 Base-Backbone interact. energy: -0.711 local terms energy: -65.840909 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -5.540 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -110.080591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080591 (E_RNA) where: Base-Base interactions energy: -44.342 where: short stacking energy: -38.905 Base-Backbone interact. energy: 2.206 local terms energy: -67.945302 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -353.201109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.201109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.201109 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -102.699 Base-Backbone interact. energy: -2.056 local terms energy: -112.975689 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -342.660258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.660258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.660258 (E_RNA) where: Base-Base interactions energy: -239.007 where: short stacking energy: -102.069 Base-Backbone interact. energy: -1.536 local terms energy: -102.116726 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -25.500 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: 119 Temperature: 1.000000 Total energy: -323.946732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.946732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.946732 (E_RNA) where: Base-Base interactions energy: -217.458 where: short stacking energy: -100.760 Base-Backbone interact. energy: 0.327 local terms energy: -106.816308 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -336.018128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.018128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.018128 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.286 local terms energy: -109.067022 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -310.970047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.970047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.970047 (E_RNA) where: Base-Base interactions energy: -214.720 where: short stacking energy: -91.001 Base-Backbone interact. energy: 0.588 local terms energy: -96.837392 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -256.502354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.502354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.502354 (E_RNA) where: Base-Base interactions energy: -170.962 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.379 local terms energy: -85.161605 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -22.463 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -129.931795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.931795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.931795 (E_RNA) where: Base-Base interactions energy: -53.400 where: short stacking energy: -46.985 Base-Backbone interact. energy: -0.103 local terms energy: -76.429585 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -129.114280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.114280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.114280 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -39.292 Base-Backbone interact. energy: -1.005 local terms energy: -72.904752 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -107.296618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.296618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.296618 (E_RNA) where: Base-Base interactions energy: -54.126 where: short stacking energy: -37.283 Base-Backbone interact. energy: 1.394 local terms energy: -54.564638 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -103.365764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.365764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.365764 (E_RNA) where: Base-Base interactions energy: -34.662 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.201 local terms energy: -68.503394 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -352.186597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.186597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.186597 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -102.625 Base-Backbone interact. energy: -1.080 local terms energy: -102.920520 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -27.659 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -351.959051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.959051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.959051 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.656 local terms energy: -105.658349 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -33.760 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -337.685021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.685021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.685021 (E_RNA) where: Base-Base interactions energy: -233.875 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.014 local terms energy: -103.795187 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -30.771 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -318.993412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.993412 (E_RNA) where: Base-Base interactions energy: -225.490 where: short stacking energy: -103.754 Base-Backbone interact. energy: 2.511 local terms energy: -96.014209 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -306.026525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.026525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.026525 (E_RNA) where: Base-Base interactions energy: -205.371 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.843 local terms energy: -99.813032 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -26.284 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -287.990307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.990307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.990307 (E_RNA) where: Base-Base interactions energy: -193.964 where: short stacking energy: -85.929 Base-Backbone interact. energy: -0.245 local terms energy: -93.781073 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -143.870036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.870036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.870036 (E_RNA) where: Base-Base interactions energy: -62.192 where: short stacking energy: -56.060 Base-Backbone interact. energy: -1.362 local terms energy: -80.316328 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -124.698305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.698305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.698305 (E_RNA) where: Base-Base interactions energy: -55.849 where: short stacking energy: -52.648 Base-Backbone interact. energy: -0.101 local terms energy: -68.748217 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -104.172464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.172464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.172464 (E_RNA) where: Base-Base interactions energy: -44.365 where: short stacking energy: -38.466 Base-Backbone interact. energy: 1.083 local terms energy: -60.890188 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: 1.588 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -107.752434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.752434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.752434 (E_RNA) where: Base-Base interactions energy: -42.796 where: short stacking energy: -36.712 Base-Backbone interact. energy: -0.032 local terms energy: -64.924909 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -352.320622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320622 (E_RNA) where: Base-Base interactions energy: -241.716 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.651 local terms energy: -109.954045 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -356.707145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.707145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.707145 (E_RNA) where: Base-Base interactions energy: -235.665 where: short stacking energy: -103.799 Base-Backbone interact. energy: -1.450 local terms energy: -119.592376 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -34.111 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -341.705607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.705607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.705607 (E_RNA) where: Base-Base interactions energy: -233.964 where: short stacking energy: -105.988 Base-Backbone interact. energy: -0.167 local terms energy: -107.574081 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -32.706 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: 121 Temperature: 1.050000 Total energy: -310.192954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.192954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.192954 (E_RNA) where: Base-Base interactions energy: -213.085 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.516 local terms energy: -96.592541 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -296.598492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.598492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.598492 (E_RNA) where: Base-Base interactions energy: -196.190 where: short stacking energy: -80.325 Base-Backbone interact. energy: 0.185 local terms energy: -100.594454 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -283.842035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.842035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.842035 (E_RNA) where: Base-Base interactions energy: -181.586 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.012 local terms energy: -102.244791 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -126.195262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.195262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.195262 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -54.922 Base-Backbone interact. energy: 0.387 local terms energy: -66.941521 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -128.048259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.048259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.048259 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -52.683 Base-Backbone interact. energy: 0.259 local terms energy: -66.138950 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -111.677480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.677480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.677480 (E_RNA) where: Base-Base interactions energy: -33.772 where: short stacking energy: -31.942 Base-Backbone interact. energy: -0.089 local terms energy: -77.817232 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -105.833966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.833966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.833966 (E_RNA) where: Base-Base interactions energy: -42.942 where: short stacking energy: -34.076 Base-Backbone interact. energy: -0.156 local terms energy: -62.736843 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -362.701121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.701121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.701121 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.718 local terms energy: -117.164017 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -351.303556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.303556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.303556 (E_RNA) where: Base-Base interactions energy: -242.273 where: short stacking energy: -102.529 Base-Backbone interact. energy: 0.775 local terms energy: -109.805336 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -31.709 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -335.299776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.299776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.299776 (E_RNA) where: Base-Base interactions energy: -232.264 where: short stacking energy: -108.895 Base-Backbone interact. energy: -1.045 local terms energy: -101.990109 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -312.892750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.892750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.892750 (E_RNA) where: Base-Base interactions energy: -210.148 where: short stacking energy: -94.426 Base-Backbone interact. energy: -0.297 local terms energy: -102.447863 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -309.052799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.052799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.052799 (E_RNA) where: Base-Base interactions energy: -203.837 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.336 local terms energy: -104.879851 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -300.010126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.010126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.010126 (E_RNA) where: Base-Base interactions energy: -202.301 where: short stacking energy: -101.695 Base-Backbone interact. energy: -0.724 local terms energy: -96.985553 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -23.588 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -139.966530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.966530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.966530 (E_RNA) where: Base-Base interactions energy: -85.836 where: short stacking energy: -38.291 Base-Backbone interact. energy: -0.293 local terms energy: -53.837677 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -1.111 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -123.632055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.632055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.632055 (E_RNA) where: Base-Base interactions energy: -55.728 where: short stacking energy: -55.728 Base-Backbone interact. energy: -0.157 local terms energy: -67.746750 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -8.299 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -111.142967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.142967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.142967 (E_RNA) where: Base-Base interactions energy: -38.245 where: short stacking energy: -37.532 Base-Backbone interact. energy: -0.295 local terms energy: -72.602976 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -118.583939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.583939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.583939 (E_RNA) where: Base-Base interactions energy: -54.899 where: short stacking energy: -37.777 Base-Backbone interact. energy: 2.166 local terms energy: -65.850363 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -361.531542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.531542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.531542 (E_RNA) where: Base-Base interactions energy: -247.381 where: short stacking energy: -116.614 Base-Backbone interact. energy: -0.424 local terms energy: -113.726027 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -32.883 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: 123 Temperature: 0.950000 Total energy: -345.145249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.145249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.145249 (E_RNA) where: Base-Base interactions energy: -232.002 where: short stacking energy: -108.961 Base-Backbone interact. energy: -0.282 local terms energy: -112.860522 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -355.429015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.429015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.429015 (E_RNA) where: Base-Base interactions energy: -242.645 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.529 local terms energy: -112.254133 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -325.617894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.617894 (E_RNA) where: Base-Base interactions energy: -213.453 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.749 local terms energy: -111.416535 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -303.871336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.871336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.871336 (E_RNA) where: Base-Base interactions energy: -211.185 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.230 local terms energy: -92.456626 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -292.926861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.926861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.926861 (E_RNA) where: Base-Base interactions energy: -200.271 where: short stacking energy: -91.300 Base-Backbone interact. energy: -0.054 local terms energy: -92.601599 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -199.027424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.027424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.027424 (E_RNA) where: Base-Base interactions energy: -123.794 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.278 local terms energy: -74.955658 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -10.331 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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -112.404049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.404049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.404049 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -33.097 Base-Backbone interact. energy: -1.388 local terms energy: -73.078382 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -15.134 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -119.470628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.470628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.470628 (E_RNA) where: Base-Base interactions energy: -62.639 where: short stacking energy: -46.117 Base-Backbone interact. energy: 0.785 local terms energy: -57.617125 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: 1.254 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -97.014923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.014923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.014923 (E_RNA) where: Base-Base interactions energy: -33.194 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.027 local terms energy: -63.794017 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -355.508006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.508006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.508006 (E_RNA) where: Base-Base interactions energy: -246.305 where: short stacking energy: -112.948 Base-Backbone interact. energy: 0.034 local terms energy: -109.236494 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -348.070794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.070794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.070794 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.449 local terms energy: -114.107206 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -347.445189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.445189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.445189 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -104.449 Base-Backbone interact. energy: -0.103 local terms energy: -115.296725 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -33.026 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -322.384579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.384579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.384579 (E_RNA) where: Base-Base interactions energy: -218.776 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.296 local terms energy: -103.312362 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -294.449100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.449100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.449100 (E_RNA) where: Base-Base interactions energy: -199.657 where: short stacking energy: -79.919 Base-Backbone interact. energy: -0.361 local terms energy: -94.431316 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -281.355795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.355795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.355795 (E_RNA) where: Base-Base interactions energy: -189.076 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.150 local terms energy: -92.129056 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -15.648 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -187.793659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.793659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.793659 (E_RNA) where: Base-Base interactions energy: -110.210 where: short stacking energy: -48.787 Base-Backbone interact. energy: 1.153 local terms energy: -78.736331 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -121.139217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.139217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.139217 (E_RNA) where: Base-Base interactions energy: -50.124 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.303 local terms energy: -70.712461 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -12.641 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -110.980650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.980650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.980650 (E_RNA) where: Base-Base interactions energy: -37.456 where: short stacking energy: -36.481 Base-Backbone interact. energy: -0.172 local terms energy: -73.352498 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -109.503811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503811 (E_RNA) where: Base-Base interactions energy: -49.797 where: short stacking energy: -34.948 Base-Backbone interact. energy: -0.113 local terms energy: -59.594051 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -2.953 tors. eta vs tors. theta energy: 2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -356.143100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.143100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.143100 (E_RNA) where: Base-Base interactions energy: -242.372 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.638 local terms energy: -113.133794 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -357.570556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.570556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.570556 (E_RNA) where: Base-Base interactions energy: -235.978 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.711 local terms energy: -120.881393 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -334.876033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.876033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.876033 (E_RNA) where: Base-Base interactions energy: -228.173 where: short stacking energy: -101.350 Base-Backbone interact. energy: -0.774 local terms energy: -105.928933 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -311.778613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.778613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.778613 (E_RNA) where: Base-Base interactions energy: -205.086 where: short stacking energy: -87.917 Base-Backbone interact. energy: -1.516 local terms energy: -105.175898 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -310.578687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.578687 (E_RNA) where: Base-Base interactions energy: -213.715 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.325 local terms energy: -96.538765 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -27.843 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -310.860321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.860321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.860321 (E_RNA) where: Base-Base interactions energy: -211.328 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.362 local terms energy: -99.169589 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -178.119223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.119223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.119223 (E_RNA) where: Base-Base interactions energy: -104.121 where: short stacking energy: -54.053 Base-Backbone interact. energy: 0.679 local terms energy: -74.677802 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -120.724757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.724757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.724757 (E_RNA) where: Base-Base interactions energy: -50.930 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.207 local terms energy: -69.587878 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -15.379 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: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -106.494525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.494525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.494525 (E_RNA) where: Base-Base interactions energy: -36.327 where: short stacking energy: -31.072 Base-Backbone interact. energy: 0.312 local terms energy: -70.479456 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -98.223306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.223306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.223306 (E_RNA) where: Base-Base interactions energy: -37.422 where: short stacking energy: -31.456 Base-Backbone interact. energy: 0.421 local terms energy: -61.222302 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -361.007211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.007211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.007211 (E_RNA) where: Base-Base interactions energy: -248.859 where: short stacking energy: -112.485 Base-Backbone interact. energy: -0.663 local terms energy: -111.485688 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -32.971 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -347.278312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.278312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.278312 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -109.331 Base-Backbone interact. energy: -0.004 local terms energy: -118.610977 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -30.956 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -339.708829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.708829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.708829 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.201 local terms energy: -105.342899 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -308.242132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.242132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.242132 (E_RNA) where: Base-Base interactions energy: -208.147 where: short stacking energy: -95.983 Base-Backbone interact. energy: -1.046 local terms energy: -99.049739 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -318.359030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.359030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.359030 (E_RNA) where: Base-Base interactions energy: -222.845 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.053 local terms energy: -95.461259 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -294.803508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.803508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.803508 (E_RNA) where: Base-Base interactions energy: -207.229 where: short stacking energy: -87.072 Base-Backbone interact. energy: -0.129 local terms energy: -87.445124 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -125.439744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.439744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.439744 (E_RNA) where: Base-Base interactions energy: -48.081 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.104 local terms energy: -77.255407 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -118.409686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.409686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.409686 (E_RNA) where: Base-Base interactions energy: -47.850 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.281 local terms energy: -70.278441 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -107.435028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.435028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.435028 (E_RNA) where: Base-Base interactions energy: -34.348 where: short stacking energy: -34.748 Base-Backbone interact. energy: -0.526 local terms energy: -72.560582 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -110.263256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.263256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.263256 (E_RNA) where: Base-Base interactions energy: -39.433 where: short stacking energy: -38.213 Base-Backbone interact. energy: 1.300 local terms energy: -72.130685 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -354.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.401239 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -109.175 Base-Backbone interact. energy: -0.452 local terms energy: -114.545081 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -34.142 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -350.890064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.890064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.890064 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.290 local terms energy: -101.720559 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -340.434084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.434084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.434084 (E_RNA) where: Base-Base interactions energy: -226.305 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.091 local terms energy: -114.038395 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -30.629 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -320.557554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.557554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.557554 (E_RNA) where: Base-Base interactions energy: -204.845 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.052 local terms energy: -115.660360 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -296.627837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.627837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.627837 (E_RNA) where: Base-Base interactions energy: -203.808 where: short stacking energy: -90.394 Base-Backbone interact. energy: -0.737 local terms energy: -92.082671 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -22.117 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -290.178255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.178255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.178255 (E_RNA) where: Base-Base interactions energy: -197.159 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.170 local terms energy: -92.849523 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -111.739949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.739949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.739949 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.635 local terms energy: -71.066699 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -124.226306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.226306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.226306 (E_RNA) where: Base-Base interactions energy: -52.095 where: short stacking energy: -47.605 Base-Backbone interact. energy: -0.202 local terms energy: -71.929179 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -125.803428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.803428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.803428 (E_RNA) where: Base-Base interactions energy: -58.979 where: short stacking energy: -51.768 Base-Backbone interact. energy: -0.186 local terms energy: -66.638017 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -103.141390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.141390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.141390 (E_RNA) where: Base-Base interactions energy: -40.493 where: short stacking energy: -36.182 Base-Backbone interact. energy: 0.604 local terms energy: -63.252396 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -2.920 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -351.843185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.843185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.843185 (E_RNA) where: Base-Base interactions energy: -239.834 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.133 local terms energy: -111.876878 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -348.886565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.886565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.886565 (E_RNA) where: Base-Base interactions energy: -244.488 where: short stacking energy: -105.224 Base-Backbone interact. energy: -0.615 local terms energy: -103.783525 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -357.457102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.457102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.457102 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.204 local terms energy: -106.974066 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -315.376218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.376218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.376218 (E_RNA) where: Base-Base interactions energy: -219.782 where: short stacking energy: -101.196 Base-Backbone interact. energy: -0.965 local terms energy: -94.629265 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -311.550969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.550969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.550969 (E_RNA) where: Base-Base interactions energy: -198.077 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.162 local terms energy: -113.312031 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -307.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.389531 (E_RNA) where: Base-Base interactions energy: -217.519 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.005 local terms energy: -89.865944 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -23.557 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -116.388897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.388897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.388897 (E_RNA) where: Base-Base interactions energy: -43.912 where: short stacking energy: -43.912 Base-Backbone interact. energy: -0.008 local terms energy: -72.469039 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -116.869133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.869133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.869133 (E_RNA) where: Base-Base interactions energy: -50.085 where: short stacking energy: -45.026 Base-Backbone interact. energy: -0.414 local terms energy: -66.369828 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -111.061847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.061847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061847 (E_RNA) where: Base-Base interactions energy: -43.395 where: short stacking energy: -42.484 Base-Backbone interact. energy: 0.937 local terms energy: -68.603960 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -4.282 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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -109.929887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.929887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.929887 (E_RNA) where: Base-Base interactions energy: -43.231 where: short stacking energy: -43.231 Base-Backbone interact. energy: 0.425 local terms energy: -67.123757 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -5.994 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: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -346.332602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.332602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.332602 (E_RNA) where: Base-Base interactions energy: -242.929 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.183 local terms energy: -103.219989 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -360.054714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.054714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054714 (E_RNA) where: Base-Base interactions energy: -248.820 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.114 local terms energy: -111.121128 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -342.133846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.133846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.133846 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -102.485 Base-Backbone interact. energy: -0.872 local terms energy: -117.948438 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -317.863090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.863090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.863090 (E_RNA) where: Base-Base interactions energy: -208.001 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.409 local terms energy: -109.453460 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -24.979 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -328.884658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.884658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884658 (E_RNA) where: Base-Base interactions energy: -224.542 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.419 local terms energy: -103.924074 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -295.986583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.986583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.986583 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -80.987 Base-Backbone interact. energy: -0.515 local terms energy: -86.788937 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -137.003875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.003875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.003875 (E_RNA) where: Base-Base interactions energy: -69.195 where: short stacking energy: -34.227 Base-Backbone interact. energy: 0.387 local terms energy: -68.195387 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -120.357416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.357416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.357416 (E_RNA) where: Base-Base interactions energy: -50.958 where: short stacking energy: -42.735 Base-Backbone interact. energy: -0.227 local terms energy: -69.172848 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -124.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.593443 (E_RNA) where: Base-Base interactions energy: -57.345 where: short stacking energy: -45.331 Base-Backbone interact. energy: -1.010 local terms energy: -66.238023 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -107.219448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.219448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.219448 (E_RNA) where: Base-Base interactions energy: -44.550 where: short stacking energy: -35.677 Base-Backbone interact. energy: 2.952 local terms energy: -65.622238 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -13.646 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: 130 Temperature: 0.900000 Total energy: -361.267536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.267536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.267536 (E_RNA) where: Base-Base interactions energy: -244.984 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.892 local terms energy: -115.391586 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -33.438 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -343.806850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.806850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.806850 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.323 local terms energy: -109.002637 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -32.732 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -312.844725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.844725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.844725 (E_RNA) where: Base-Base interactions energy: -207.461 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.718 local terms energy: -104.665024 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -335.713454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.713454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.713454 (E_RNA) where: Base-Base interactions energy: -233.896 where: short stacking energy: -106.757 Base-Backbone interact. energy: -1.185 local terms energy: -100.632227 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -309.137416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.137416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.137416 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -91.874 Base-Backbone interact. energy: -0.033 local terms energy: -98.264354 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -13.540 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: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -294.751024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.751024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.751024 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.392 local terms energy: -91.209780 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -120.024993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.024993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.024993 (E_RNA) where: Base-Base interactions energy: -52.364 where: short stacking energy: -51.883 Base-Backbone interact. energy: -0.399 local terms energy: -67.261556 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -154.517987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.517987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.517987 (E_RNA) where: Base-Base interactions energy: -96.244 where: short stacking energy: -58.497 Base-Backbone interact. energy: -0.086 local terms energy: -58.188633 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -8.968 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: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -110.695875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.695875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.695875 (E_RNA) where: Base-Base interactions energy: -44.857 where: short stacking energy: -26.060 Base-Backbone interact. energy: -0.589 local terms energy: -65.249525 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -111.903851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.903851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.903851 (E_RNA) where: Base-Base interactions energy: -43.642 where: short stacking energy: -42.293 Base-Backbone interact. energy: -0.194 local terms energy: -68.068145 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -352.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.663948 (E_RNA) where: Base-Base interactions energy: -246.819 where: short stacking energy: -111.905 Base-Backbone interact. energy: -3.582 local terms energy: -102.263337 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -320.160357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.160357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.160357 (E_RNA) where: Base-Base interactions energy: -218.587 where: short stacking energy: -94.379 Base-Backbone interact. energy: 0.277 local terms energy: -101.850039 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -345.901938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.901938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.901938 (E_RNA) where: Base-Base interactions energy: -233.377 where: short stacking energy: -99.665 Base-Backbone interact. energy: 0.639 local terms energy: -113.164451 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -330.993067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.993067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.993067 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -97.458 Base-Backbone interact. energy: -0.404 local terms energy: -106.475226 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -31.553 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -296.496677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.496677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.496677 (E_RNA) where: Base-Base interactions energy: -200.947 where: short stacking energy: -84.563 Base-Backbone interact. energy: 0.228 local terms energy: -95.777662 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -298.486778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.486778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.486778 (E_RNA) where: Base-Base interactions energy: -200.527 where: short stacking energy: -92.530 Base-Backbone interact. energy: -1.223 local terms energy: -96.737202 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -141.135012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.135012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.135012 (E_RNA) where: Base-Base interactions energy: -71.107 where: short stacking energy: -41.570 Base-Backbone interact. energy: -0.569 local terms energy: -69.459052 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -11.628 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -151.282427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.282427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.282427 (E_RNA) where: Base-Base interactions energy: -87.607 where: short stacking energy: -58.537 Base-Backbone interact. energy: -0.408 local terms energy: -63.266997 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -13.120 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: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -120.152171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.152171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.152171 (E_RNA) where: Base-Base interactions energy: -51.751 where: short stacking energy: -36.215 Base-Backbone interact. energy: -0.287 local terms energy: -68.114566 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -107.258295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.258295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.258295 (E_RNA) where: Base-Base interactions energy: -40.659 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.555 local terms energy: -66.045127 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -6.657 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -353.232896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.232896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.232896 (E_RNA) where: Base-Base interactions energy: -235.699 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.489 local terms energy: -117.044735 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -32.722 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -320.405302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.405302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.405302 (E_RNA) where: Base-Base interactions energy: -211.155 where: short stacking energy: -95.162 Base-Backbone interact. energy: -0.321 local terms energy: -108.928466 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -24.380 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -343.146390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.146390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.146390 (E_RNA) where: Base-Base interactions energy: -227.686 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.850 local terms energy: -114.609737 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -338.117425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.117425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.117425 (E_RNA) where: Base-Base interactions energy: -231.536 where: short stacking energy: -98.083 Base-Backbone interact. energy: -0.482 local terms energy: -106.100226 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -30.579 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -308.610625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.610625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.610625 (E_RNA) where: Base-Base interactions energy: -202.092 where: short stacking energy: -91.908 Base-Backbone interact. energy: -0.265 local terms energy: -106.253807 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -26.067 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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -302.270770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.270770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.270770 (E_RNA) where: Base-Base interactions energy: -207.546 where: short stacking energy: -89.207 Base-Backbone interact. energy: -0.007 local terms energy: -94.718021 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -176.925710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.925710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.925710 (E_RNA) where: Base-Base interactions energy: -90.646 where: short stacking energy: -44.424 Base-Backbone interact. energy: -0.114 local terms energy: -86.165753 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -143.270356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.270356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.270356 (E_RNA) where: Base-Base interactions energy: -75.147 where: short stacking energy: -50.732 Base-Backbone interact. energy: -0.481 local terms energy: -67.642343 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -113.554156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.554156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.554156 (E_RNA) where: Base-Base interactions energy: -37.195 where: short stacking energy: -34.591 Base-Backbone interact. energy: -0.169 local terms energy: -76.190165 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -3.459 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: 132 Temperature: 1.350000 Total energy: -116.706052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.706052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.706052 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -47.966 Base-Backbone interact. energy: -0.406 local terms energy: -68.333745 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -350.015117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.015117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.015117 (E_RNA) where: Base-Base interactions energy: -237.760 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.729 local terms energy: -111.526582 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -348.423417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423417 (E_RNA) where: Base-Base interactions energy: -238.466 where: short stacking energy: -108.601 Base-Backbone interact. energy: -0.584 local terms energy: -109.373621 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -308.511994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.511994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.511994 (E_RNA) where: Base-Base interactions energy: -205.840 where: short stacking energy: -87.341 Base-Backbone interact. energy: -0.042 local terms energy: -102.629509 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -23.870 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: 133 Temperature: 1.050000 Total energy: -340.248838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.248838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.248838 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -108.214 Base-Backbone interact. energy: -0.218 local terms energy: -101.272984 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -28.992 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: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -315.732531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.732531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.732531 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -94.328 Base-Backbone interact. energy: -1.552 local terms energy: -104.423762 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -26.355 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: 133 Temperature: 1.150000 Total energy: -307.784986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.784986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.784986 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -91.393 Base-Backbone interact. energy: 0.203 local terms energy: -99.572998 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -174.312817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.312817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.312817 (E_RNA) where: Base-Base interactions energy: -100.435 where: short stacking energy: -59.124 Base-Backbone interact. energy: -0.011 local terms energy: -73.867450 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -11.273 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -123.588817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.588817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.588817 (E_RNA) where: Base-Base interactions energy: -54.472 where: short stacking energy: -54.472 Base-Backbone interact. energy: -0.145 local terms energy: -68.971978 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -111.949372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.949372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.949372 (E_RNA) where: Base-Base interactions energy: -50.418 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.237 local terms energy: -61.294205 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -2.276 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -104.795564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.795564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.795564 (E_RNA) where: Base-Base interactions energy: -48.859 where: short stacking energy: -31.799 Base-Backbone interact. energy: 0.571 local terms energy: -56.507608 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -355.937085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.937085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.937085 (E_RNA) where: Base-Base interactions energy: -239.370 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.123 local terms energy: -116.444980 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -31.801 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -359.268362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.268362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.268362 (E_RNA) where: Base-Base interactions energy: -244.936 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.572 local terms energy: -113.760362 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -34.826 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -343.382041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.382041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.382041 (E_RNA) where: Base-Base interactions energy: -235.440 where: short stacking energy: -98.815 Base-Backbone interact. energy: -1.162 local terms energy: -106.779901 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -30.655 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -310.891412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.891412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.891412 (E_RNA) where: Base-Base interactions energy: -207.596 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.056 local terms energy: -103.239308 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -304.036658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.036658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.036658 (E_RNA) where: Base-Base interactions energy: -198.338 where: short stacking energy: -87.337 Base-Backbone interact. energy: -1.602 local terms energy: -104.097288 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -287.795089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.795089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.795089 (E_RNA) where: Base-Base interactions energy: -198.347 where: short stacking energy: -87.010 Base-Backbone interact. energy: 1.418 local terms energy: -90.866536 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -184.767557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.767557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.767557 (E_RNA) where: Base-Base interactions energy: -99.067 where: short stacking energy: -67.304 Base-Backbone interact. energy: 0.197 local terms energy: -85.897251 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -173.213387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.213387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.213387 (E_RNA) where: Base-Base interactions energy: -90.281 where: short stacking energy: -44.296 Base-Backbone interact. energy: -0.212 local terms energy: -82.719716 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -11.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -120.567986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.567986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.567986 (E_RNA) where: Base-Base interactions energy: -50.201 where: short stacking energy: -50.201 Base-Backbone interact. energy: -0.762 local terms energy: -69.605809 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -103.958174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.958174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.958174 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -44.210 Base-Backbone interact. energy: -1.338 local terms energy: -54.178409 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -355.528715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.528715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.528715 (E_RNA) where: Base-Base interactions energy: -237.321 where: short stacking energy: -106.620 Base-Backbone interact. energy: -0.763 local terms energy: -117.444783 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -355.604875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.604875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.604875 (E_RNA) where: Base-Base interactions energy: -242.856 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.693 local terms energy: -112.055670 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -348.411824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.411824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.411824 (E_RNA) where: Base-Base interactions energy: -235.922 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.124 local terms energy: -112.365650 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -307.596612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.596612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.596612 (E_RNA) where: Base-Base interactions energy: -209.456 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.040 local terms energy: -98.100409 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -287.762459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.762459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762459 (E_RNA) where: Base-Base interactions energy: -185.119 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.053 local terms energy: -102.590772 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -302.515772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.515772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.515772 (E_RNA) where: Base-Base interactions energy: -210.152 where: short stacking energy: -85.719 Base-Backbone interact. energy: 1.323 local terms energy: -93.687374 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -178.104804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.104804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.104804 (E_RNA) where: Base-Base interactions energy: -96.673 where: short stacking energy: -62.627 Base-Backbone interact. energy: 1.186 local terms energy: -82.617712 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -112.556422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.556422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.556422 (E_RNA) where: Base-Base interactions energy: -37.894 where: short stacking energy: -25.320 Base-Backbone interact. energy: -0.570 local terms energy: -74.093160 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: 5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -136.249031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.249031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.249031 (E_RNA) where: Base-Base interactions energy: -76.169 where: short stacking energy: -51.412 Base-Backbone interact. energy: -1.144 local terms energy: -58.936514 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -111.726371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.726371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.726371 (E_RNA) where: Base-Base interactions energy: -42.744 where: short stacking energy: -38.163 Base-Backbone interact. energy: 0.771 local terms energy: -69.752946 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -351.670064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.670064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.670064 (E_RNA) where: Base-Base interactions energy: -245.151 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.299 local terms energy: -106.220131 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -354.844899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.844899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.844899 (E_RNA) where: Base-Base interactions energy: -241.217 where: short stacking energy: -112.351 Base-Backbone interact. energy: -0.584 local terms energy: -113.043932 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -314.295176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.295176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.295176 (E_RNA) where: Base-Base interactions energy: -208.549 where: short stacking energy: -86.002 Base-Backbone interact. energy: 0.378 local terms energy: -106.123531 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -339.120610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.120610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.120610 (E_RNA) where: Base-Base interactions energy: -227.967 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.040 local terms energy: -111.113773 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -32.258 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -289.244563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.244563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.244563 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.115 local terms energy: -86.257969 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -20.672 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -267.031043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.031043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.031043 (E_RNA) where: Base-Base interactions energy: -183.183 where: short stacking energy: -88.125 Base-Backbone interact. energy: -0.430 local terms energy: -83.418176 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -20.878 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -192.497993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.497993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.497993 (E_RNA) where: Base-Base interactions energy: -110.473 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.072 local terms energy: -81.953021 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -12.222 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: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -108.230436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230436 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -40.627 Base-Backbone interact. energy: 1.743 local terms energy: -67.921029 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -10.891 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -121.060006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.060006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.060006 (E_RNA) where: Base-Base interactions energy: -53.287 where: short stacking energy: -52.412 Base-Backbone interact. energy: -0.168 local terms energy: -67.605236 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -105.685545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.685545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.685545 (E_RNA) where: Base-Base interactions energy: -40.461 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.297 local terms energy: -64.927402 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -13.643 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -361.635144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.635144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.635144 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -106.141 Base-Backbone interact. energy: -0.256 local terms energy: -112.916093 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -352.835509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.835509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.835509 (E_RNA) where: Base-Base interactions energy: -236.709 where: short stacking energy: -111.195 Base-Backbone interact. energy: -0.643 local terms energy: -115.484256 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -316.597970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.597970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.597970 (E_RNA) where: Base-Base interactions energy: -213.389 where: short stacking energy: -91.639 Base-Backbone interact. energy: -0.523 local terms energy: -102.686827 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -346.461082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.461082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.461082 (E_RNA) where: Base-Base interactions energy: -244.884 where: short stacking energy: -99.481 Base-Backbone interact. energy: -0.084 local terms energy: -101.492922 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -296.248611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.248611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.248611 (E_RNA) where: Base-Base interactions energy: -201.326 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.137 local terms energy: -94.785910 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -301.391822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.391822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.391822 (E_RNA) where: Base-Base interactions energy: -210.425 where: short stacking energy: -100.836 Base-Backbone interact. energy: 0.159 local terms energy: -91.125458 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -167.012935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.012935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.012935 (E_RNA) where: Base-Base interactions energy: -98.819 where: short stacking energy: -51.607 Base-Backbone interact. energy: 1.024 local terms energy: -69.218103 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -117.178539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.178539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.178539 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -36.578 Base-Backbone interact. energy: -0.007 local terms energy: -74.455781 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -142.497522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.497522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.497522 (E_RNA) where: Base-Base interactions energy: -80.383 where: short stacking energy: -46.026 Base-Backbone interact. energy: 1.543 local terms energy: -63.657987 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -110.402548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.402548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.402548 (E_RNA) where: Base-Base interactions energy: -47.495 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.266 local terms energy: -62.641078 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -13.733 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: 138 Temperature: 0.900000 Total energy: -357.934405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.934405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.934405 (E_RNA) where: Base-Base interactions energy: -250.813 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.659 local terms energy: -106.462825 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -31.532 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -356.107455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.107455 (E_RNA) where: Base-Base interactions energy: -239.497 where: short stacking energy: -106.995 Base-Backbone interact. energy: -1.562 local terms energy: -115.049205 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -339.964061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964061 (E_RNA) where: Base-Base interactions energy: -230.332 where: short stacking energy: -94.987 Base-Backbone interact. energy: -1.049 local terms energy: -108.583728 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -29.386 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -309.798783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.798783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.798783 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.754 local terms energy: -91.664433 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -26.991 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -322.600164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.600164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600164 (E_RNA) where: Base-Base interactions energy: -214.843 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.286 local terms energy: -107.470518 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -292.241556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.241556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.241556 (E_RNA) where: Base-Base interactions energy: -201.899 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.322 local terms energy: -90.021149 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -179.687416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.687416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.687416 (E_RNA) where: Base-Base interactions energy: -95.831 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.739 local terms energy: -83.117874 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -9.616 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -122.596401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.596401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.596401 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -45.876 Base-Backbone interact. energy: 5.610 local terms energy: -70.796048 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.782 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -102.910211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.910211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.910211 (E_RNA) where: Base-Base interactions energy: -46.240 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.223 local terms energy: -56.446459 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -104.754245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.754245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.754245 (E_RNA) where: Base-Base interactions energy: -48.334 where: short stacking energy: -25.720 Base-Backbone interact. energy: -1.876 local terms energy: -54.543754 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: 6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -353.803117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.803117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.803117 (E_RNA) where: Base-Base interactions energy: -242.041 where: short stacking energy: -113.281 Base-Backbone interact. energy: -1.026 local terms energy: -110.736599 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -351.949425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.949425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.949425 (E_RNA) where: Base-Base interactions energy: -239.089 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.036 local terms energy: -112.824915 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -349.057554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.057554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.057554 (E_RNA) where: Base-Base interactions energy: -240.434 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.490 local terms energy: -108.133713 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -327.243717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.243717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.243717 (E_RNA) where: Base-Base interactions energy: -233.999 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.190 local terms energy: -93.054712 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -303.645601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.645601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.645601 (E_RNA) where: Base-Base interactions energy: -204.404 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.834 local terms energy: -98.407593 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -298.535629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.535629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.535629 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.859 local terms energy: -96.084879 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -187.420346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.420346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.420346 (E_RNA) where: Base-Base interactions energy: -104.451 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.306 local terms energy: -82.663375 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -10.418 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -121.078772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.078772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.078772 (E_RNA) where: Base-Base interactions energy: -53.471 where: short stacking energy: -50.492 Base-Backbone interact. energy: -0.080 local terms energy: -67.528167 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -121.538023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.538023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.538023 (E_RNA) where: Base-Base interactions energy: -52.251 where: short stacking energy: -46.051 Base-Backbone interact. energy: -0.120 local terms energy: -69.166757 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -109.695165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.695165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.695165 (E_RNA) where: Base-Base interactions energy: -44.355 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.285 local terms energy: -65.055404 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -355.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.841334 (E_RNA) where: Base-Base interactions energy: -243.057 where: short stacking energy: -109.471 Base-Backbone interact. energy: -1.531 local terms energy: -111.252711 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -348.582439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.582439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.582439 (E_RNA) where: Base-Base interactions energy: -237.208 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.259 local terms energy: -111.114994 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -349.328487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.328487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.328487 (E_RNA) where: Base-Base interactions energy: -236.658 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.734 local terms energy: -111.936730 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -319.013237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.013237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.013237 (E_RNA) where: Base-Base interactions energy: -219.930 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.782 local terms energy: -98.300730 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -23.106 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -303.888961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.888961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.888961 (E_RNA) where: Base-Base interactions energy: -207.823 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.054 local terms energy: -96.012344 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -290.317025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.317025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.317025 (E_RNA) where: Base-Base interactions energy: -200.251 where: short stacking energy: -85.186 Base-Backbone interact. energy: 1.194 local terms energy: -91.259724 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -173.505636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.505636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.505636 (E_RNA) where: Base-Base interactions energy: -98.414 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.299 local terms energy: -74.791854 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -8.318 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: 140 Temperature: 1.250000 Total energy: -118.237427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.237427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.237427 (E_RNA) where: Base-Base interactions energy: -44.452 where: short stacking energy: -41.843 Base-Backbone interact. energy: -0.211 local terms energy: -73.574221 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -108.542325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.542325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.542325 (E_RNA) where: Base-Base interactions energy: -42.222 where: short stacking energy: -33.770 Base-Backbone interact. energy: -0.555 local terms energy: -65.764660 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -113.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.228247 (E_RNA) where: Base-Base interactions energy: -47.195 where: short stacking energy: -36.455 Base-Backbone interact. energy: -0.117 local terms energy: -65.916466 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -359.155719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.155719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.155719 (E_RNA) where: Base-Base interactions energy: -238.956 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.976 local terms energy: -119.223144 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -35.901 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: 141 Temperature: 0.950000 Total energy: -343.524294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.524294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.524294 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -101.860 Base-Backbone interact. energy: 0.007 local terms energy: -102.676287 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -351.929800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.929800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.929800 (E_RNA) where: Base-Base interactions energy: -237.234 where: short stacking energy: -110.337 Base-Backbone interact. energy: -0.856 local terms energy: -113.840187 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -321.340797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.340797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.340797 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -97.580 Base-Backbone interact. energy: -1.608 local terms energy: -96.441634 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -23.921 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: 141 Temperature: 1.100000 Total energy: -309.173097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.173097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.173097 (E_RNA) where: Base-Base interactions energy: -211.623 where: short stacking energy: -95.752 Base-Backbone interact. energy: 0.840 local terms energy: -98.389917 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -25.400 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -293.358681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.358681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.358681 (E_RNA) where: Base-Base interactions energy: -194.280 where: short stacking energy: -86.933 Base-Backbone interact. energy: -0.422 local terms energy: -98.656782 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -20.731 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -118.977514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.977514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.977514 (E_RNA) where: Base-Base interactions energy: -50.177 where: short stacking energy: -46.589 Base-Backbone interact. energy: -0.399 local terms energy: -68.401244 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -143.906450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.906450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.906450 (E_RNA) where: Base-Base interactions energy: -64.689 where: short stacking energy: -47.825 Base-Backbone interact. energy: -0.076 local terms energy: -79.141166 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -151.329136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.329136 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -42.461 Base-Backbone interact. energy: -0.241 local terms energy: -68.150905 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -114.857001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.857001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.857001 (E_RNA) where: Base-Base interactions energy: -37.345 where: short stacking energy: -37.873 Base-Backbone interact. energy: -0.290 local terms energy: -77.222699 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -5.009 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -357.267602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.267602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.267602 (E_RNA) where: Base-Base interactions energy: -239.813 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.723 local terms energy: -116.732094 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -348.703699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.703699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.703699 (E_RNA) where: Base-Base interactions energy: -237.628 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.660 local terms energy: -110.415528 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -349.097707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.097707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.097707 (E_RNA) where: Base-Base interactions energy: -236.834 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.102 local terms energy: -112.161254 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -318.940390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.940390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.940390 (E_RNA) where: Base-Base interactions energy: -214.059 where: short stacking energy: -106.508 Base-Backbone interact. energy: -0.392 local terms energy: -104.489772 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -301.229874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.229874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.229874 (E_RNA) where: Base-Base interactions energy: -215.229 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.088 local terms energy: -85.913063 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -310.687154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.687154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687154 (E_RNA) where: Base-Base interactions energy: -215.489 where: short stacking energy: -91.999 Base-Backbone interact. energy: 0.353 local terms energy: -95.551180 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -24.014 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -130.778806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.778806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.778806 (E_RNA) where: Base-Base interactions energy: -56.736 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.115 local terms energy: -73.927295 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -115.248448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.248448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.248448 (E_RNA) where: Base-Base interactions energy: -48.083 where: short stacking energy: -45.121 Base-Backbone interact. energy: -1.203 local terms energy: -65.963117 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -192.717546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.717546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.717546 (E_RNA) where: Base-Base interactions energy: -123.583 where: short stacking energy: -72.291 Base-Backbone interact. energy: -0.510 local terms energy: -68.624577 where: bonds (distance) C4'-P energy: -7.219 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -115.885207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.885207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.885207 (E_RNA) where: Base-Base interactions energy: -50.423 where: short stacking energy: -45.305 Base-Backbone interact. energy: -0.109 local terms energy: -65.353153 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -354.221487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.221487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.221487 (E_RNA) where: Base-Base interactions energy: -239.135 where: short stacking energy: -107.472 Base-Backbone interact. energy: 0.836 local terms energy: -115.922095 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -355.540148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.540148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.540148 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -110.427 Base-Backbone interact. energy: -0.888 local terms energy: -108.591904 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -346.121190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.121190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.121190 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.630 local terms energy: -101.912317 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -28.343 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: 143 Temperature: 1.050000 Total energy: -325.735410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.735410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.735410 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.253 local terms energy: -97.305217 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -306.838049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.838049 (E_RNA) where: Base-Base interactions energy: -210.846 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.917 local terms energy: -95.075159 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -294.093461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.093461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.093461 (E_RNA) where: Base-Base interactions energy: -204.159 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.004 local terms energy: -89.930795 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -23.942 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: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -123.596162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.596162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.596162 (E_RNA) where: Base-Base interactions energy: -56.541 where: short stacking energy: -51.404 Base-Backbone interact. energy: -0.112 local terms energy: -66.942571 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -201.955533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.955533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.955533 (E_RNA) where: Base-Base interactions energy: -118.277 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.133 local terms energy: -83.545509 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -106.594664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.594664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.594664 (E_RNA) where: Base-Base interactions energy: -46.535 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.214 local terms energy: -59.845800 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -111.080431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.080431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.080431 (E_RNA) where: Base-Base interactions energy: -48.379 where: short stacking energy: -30.979 Base-Backbone interact. energy: -0.064 local terms energy: -62.637287 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -0.109 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -359.817845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.817845 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.450 local terms energy: -116.250752 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -32.619 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -348.920786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.920786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.920786 (E_RNA) where: Base-Base interactions energy: -236.816 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.873 local terms energy: -111.231937 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -338.959412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.959412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.959412 (E_RNA) where: Base-Base interactions energy: -226.163 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.651 local terms energy: -112.145005 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -336.864651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.864651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.864651 (E_RNA) where: Base-Base interactions energy: -235.189 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.768 local terms energy: -100.907108 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -288.484475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.484475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.484475 (E_RNA) where: Base-Base interactions energy: -201.234 where: short stacking energy: -94.101 Base-Backbone interact. energy: -0.051 local terms energy: -87.199762 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -19.047 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -274.261882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.261882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.261882 (E_RNA) where: Base-Base interactions energy: -182.921 where: short stacking energy: -90.479 Base-Backbone interact. energy: -0.026 local terms energy: -91.314909 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -193.114786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.114786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.114786 (E_RNA) where: Base-Base interactions energy: -111.178 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.557 local terms energy: -81.379232 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -116.960239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.960239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.960239 (E_RNA) where: Base-Base interactions energy: -37.300 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.051 local terms energy: -79.608877 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -117.416146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.416146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.416146 (E_RNA) where: Base-Base interactions energy: -54.216 where: short stacking energy: -43.508 Base-Backbone interact. energy: -0.419 local terms energy: -62.780695 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -113.979457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.979457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.979457 (E_RNA) where: Base-Base interactions energy: -44.286 where: short stacking energy: -39.290 Base-Backbone interact. energy: 0.273 local terms energy: -69.966226 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -3.696 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -361.207692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.207692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.207692 (E_RNA) where: Base-Base interactions energy: -246.585 where: short stacking energy: -116.427 Base-Backbone interact. energy: -1.035 local terms energy: -113.587618 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -341.885267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.885267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.885267 (E_RNA) where: Base-Base interactions energy: -233.982 where: short stacking energy: -101.916 Base-Backbone interact. energy: -1.178 local terms energy: -106.725795 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -30.217 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -340.534418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534418 (E_RNA) where: Base-Base interactions energy: -225.399 where: short stacking energy: -107.381 Base-Backbone interact. energy: -0.098 local terms energy: -115.038045 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -308.703717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.703717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.703717 (E_RNA) where: Base-Base interactions energy: -212.132 where: short stacking energy: -93.929 Base-Backbone interact. energy: -1.130 local terms energy: -95.441854 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -338.737123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.737123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.737123 (E_RNA) where: Base-Base interactions energy: -226.538 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.254 local terms energy: -111.945403 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -34.274 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -298.417737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.417737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.417737 (E_RNA) where: Base-Base interactions energy: -203.423 where: short stacking energy: -87.697 Base-Backbone interact. energy: -0.644 local terms energy: -94.350050 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -180.666932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.666932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.666932 (E_RNA) where: Base-Base interactions energy: -108.918 where: short stacking energy: -47.945 Base-Backbone interact. energy: -0.743 local terms energy: -71.005949 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -136.046135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.046135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.046135 (E_RNA) where: Base-Base interactions energy: -63.275 where: short stacking energy: -39.454 Base-Backbone interact. energy: -0.486 local terms energy: -72.285065 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -113.972778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.972778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.972778 (E_RNA) where: Base-Base interactions energy: -46.569 where: short stacking energy: -45.702 Base-Backbone interact. energy: -0.537 local terms energy: -66.867269 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -108.086573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.086573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.086573 (E_RNA) where: Base-Base interactions energy: -51.949 where: short stacking energy: -23.128 Base-Backbone interact. energy: -0.206 local terms energy: -55.931735 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -0.074 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: 146 Temperature: 0.900000 Total energy: -352.137539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.137539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.137539 (E_RNA) where: Base-Base interactions energy: -234.685 where: short stacking energy: -108.461 Base-Backbone interact. energy: -1.494 local terms energy: -115.958414 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -336.552076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.552076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.552076 (E_RNA) where: Base-Base interactions energy: -222.669 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.108 local terms energy: -113.774642 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -342.061297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.061297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.061297 (E_RNA) where: Base-Base interactions energy: -230.793 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.581 local terms energy: -110.687284 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -316.368839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.368839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.368839 (E_RNA) where: Base-Base interactions energy: -216.813 where: short stacking energy: -100.348 Base-Backbone interact. energy: -0.028 local terms energy: -99.527450 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -312.974486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.974486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.974486 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -99.637 Base-Backbone interact. energy: -0.243 local terms energy: -91.618876 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -318.330579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.330579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.330579 (E_RNA) where: Base-Base interactions energy: -215.641 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.801 local terms energy: -101.889020 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -192.064365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.064365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.064365 (E_RNA) where: Base-Base interactions energy: -113.848 where: short stacking energy: -51.433 Base-Backbone interact. energy: -2.494 local terms energy: -75.722879 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -117.376089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.376089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.376089 (E_RNA) where: Base-Base interactions energy: -37.165 where: short stacking energy: -37.240 Base-Backbone interact. energy: -0.286 local terms energy: -79.925377 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -7.302 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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -155.345948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.345948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.345948 (E_RNA) where: Base-Base interactions energy: -76.970 where: short stacking energy: -40.219 Base-Backbone interact. energy: -0.228 local terms energy: -78.147820 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -100.300841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.300841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.300841 (E_RNA) where: Base-Base interactions energy: -36.805 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.068 local terms energy: -63.428157 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -358.452083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.452083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.452083 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -113.875 Base-Backbone interact. energy: -2.317 local terms energy: -116.621631 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -34.852 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -348.869101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.869101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.869101 (E_RNA) where: Base-Base interactions energy: -237.729 where: short stacking energy: -111.144 Base-Backbone interact. energy: -1.555 local terms energy: -109.584770 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -31.509 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: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -334.850237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.850237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.850237 (E_RNA) where: Base-Base interactions energy: -231.403 where: short stacking energy: -103.004 Base-Backbone interact. energy: -1.070 local terms energy: -102.378035 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -31.052 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -304.229893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.229893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.229893 (E_RNA) where: Base-Base interactions energy: -206.287 where: short stacking energy: -89.014 Base-Backbone interact. energy: -0.302 local terms energy: -97.641128 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -307.390136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.390136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.390136 (E_RNA) where: Base-Base interactions energy: -211.764 where: short stacking energy: -88.876 Base-Backbone interact. energy: -0.150 local terms energy: -95.475991 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -25.869 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: 147 Temperature: 1.150000 Total energy: -303.972082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.972082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.972082 (E_RNA) where: Base-Base interactions energy: -199.080 where: short stacking energy: -91.449 Base-Backbone interact. energy: -1.963 local terms energy: -102.929840 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -212.327560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.327560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.327560 (E_RNA) where: Base-Base interactions energy: -127.652 where: short stacking energy: -54.486 Base-Backbone interact. energy: -0.044 local terms energy: -84.631197 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -13.908 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -142.493299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.493299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.493299 (E_RNA) where: Base-Base interactions energy: -68.944 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.647 local terms energy: -72.903114 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -3.981 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -112.453043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.453043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.453043 (E_RNA) where: Base-Base interactions energy: -51.557 where: short stacking energy: -28.990 Base-Backbone interact. energy: -0.602 local terms energy: -60.293737 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -114.241690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.241690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.241690 (E_RNA) where: Base-Base interactions energy: -45.839 where: short stacking energy: -31.981 Base-Backbone interact. energy: -0.848 local terms energy: -67.554636 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -353.983038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.983038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.983038 (E_RNA) where: Base-Base interactions energy: -239.353 where: short stacking energy: -109.574 Base-Backbone interact. energy: -0.612 local terms energy: -114.018780 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -352.485369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.485369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.485369 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -104.103 Base-Backbone interact. energy: -0.201 local terms energy: -110.077409 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -355.360563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.360563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.360563 (E_RNA) where: Base-Base interactions energy: -242.395 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.662 local terms energy: -112.303653 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -31.896 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -313.642600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.642600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.642600 (E_RNA) where: Base-Base interactions energy: -217.463 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.128 local terms energy: -96.051714 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -326.626780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.626780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.626780 (E_RNA) where: Base-Base interactions energy: -217.251 where: short stacking energy: -103.842 Base-Backbone interact. energy: -0.010 local terms energy: -109.365149 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -301.219764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.219764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.219764 (E_RNA) where: Base-Base interactions energy: -206.319 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.085 local terms energy: -94.815092 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -217.522172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.522172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.522172 (E_RNA) where: Base-Base interactions energy: -133.637 where: short stacking energy: -75.351 Base-Backbone interact. energy: -1.515 local terms energy: -82.370270 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -14.647 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -113.821296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.821296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.821296 (E_RNA) where: Base-Base interactions energy: -40.825 where: short stacking energy: -35.348 Base-Backbone interact. energy: 0.118 local terms energy: -73.113708 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -112.334516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.334516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.334516 (E_RNA) where: Base-Base interactions energy: -43.472 where: short stacking energy: -38.464 Base-Backbone interact. energy: -0.162 local terms energy: -68.700722 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -104.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.749893 (E_RNA) where: Base-Base interactions energy: -33.451 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.224 local terms energy: -71.074428 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -344.149467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.149467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.149467 (E_RNA) where: Base-Base interactions energy: -236.378 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.056 local terms energy: -107.716140 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -356.130792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.130792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.130792 (E_RNA) where: Base-Base interactions energy: -244.522 where: short stacking energy: -93.521 Base-Backbone interact. energy: -1.526 local terms energy: -110.082726 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -334.496281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.496281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.496281 (E_RNA) where: Base-Base interactions energy: -225.516 where: short stacking energy: -97.410 Base-Backbone interact. energy: -0.048 local terms energy: -108.932455 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -345.192010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.192010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.192010 (E_RNA) where: Base-Base interactions energy: -228.495 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.505 local terms energy: -116.191825 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -297.171457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.171457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.171457 (E_RNA) where: Base-Base interactions energy: -198.849 where: short stacking energy: -84.488 Base-Backbone interact. energy: -0.013 local terms energy: -98.309332 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -19.691 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -297.846443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.846443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.846443 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.859 local terms energy: -95.387919 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -197.807917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.807917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.807917 (E_RNA) where: Base-Base interactions energy: -111.165 where: short stacking energy: -60.762 Base-Backbone interact. energy: -0.629 local terms energy: -86.013399 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -13.147 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: 149 Temperature: 1.250000 Total energy: -111.421850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.421850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.421850 (E_RNA) where: Base-Base interactions energy: -45.729 where: short stacking energy: -44.608 Base-Backbone interact. energy: -0.043 local terms energy: -65.649537 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -106.788017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.788017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.788017 (E_RNA) where: Base-Base interactions energy: -51.364 where: short stacking energy: -24.070 Base-Backbone interact. energy: -0.746 local terms energy: -54.678296 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -147.855851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.855851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.855851 (E_RNA) where: Base-Base interactions energy: -82.496 where: short stacking energy: -36.585 Base-Backbone interact. energy: -0.577 local terms energy: -64.782764 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -351.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.671386 (E_RNA) where: Base-Base interactions energy: -246.167 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.400 local terms energy: -105.104213 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -347.189789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.189789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.189789 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -109.891 Base-Backbone interact. energy: -1.371 local terms energy: -107.853154 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -30.500 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -338.572388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.572388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.572388 (E_RNA) where: Base-Base interactions energy: -232.914 where: short stacking energy: -95.002 Base-Backbone interact. energy: -1.021 local terms energy: -104.637177 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -348.192631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.192631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.192631 (E_RNA) where: Base-Base interactions energy: -238.787 where: short stacking energy: -107.278 Base-Backbone interact. energy: 0.238 local terms energy: -109.643848 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -33.654 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: 150 Temperature: 1.100000 Total energy: -313.683287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.683287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.683287 (E_RNA) where: Base-Base interactions energy: -220.603 where: short stacking energy: -101.896 Base-Backbone interact. energy: -0.929 local terms energy: -92.151765 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -292.001997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.001997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.001997 (E_RNA) where: Base-Base interactions energy: -190.905 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.473 local terms energy: -100.624413 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -190.743412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.743412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.743412 (E_RNA) where: Base-Base interactions energy: -114.470 where: short stacking energy: -54.097 Base-Backbone interact. energy: -0.233 local terms energy: -76.040691 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -114.547267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.547267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.547267 (E_RNA) where: Base-Base interactions energy: -46.261 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.762 local terms energy: -67.523649 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -164.980362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.980362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.980362 (E_RNA) where: Base-Base interactions energy: -111.677 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.326 local terms energy: -52.977652 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -101.257814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.257814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.257814 (E_RNA) where: Base-Base interactions energy: -35.886 where: short stacking energy: -34.633 Base-Backbone interact. energy: -0.152 local terms energy: -65.219440 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -11.935 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: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -356.295210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.295210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295210 (E_RNA) where: Base-Base interactions energy: -239.504 where: short stacking energy: -94.692 Base-Backbone interact. energy: -0.872 local terms energy: -115.918544 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -349.766601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.766601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.766601 (E_RNA) where: Base-Base interactions energy: -237.477 where: short stacking energy: -98.389 Base-Backbone interact. energy: -1.934 local terms energy: -110.355750 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -350.556715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.556715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.556715 (E_RNA) where: Base-Base interactions energy: -240.363 where: short stacking energy: -117.602 Base-Backbone interact. energy: -1.363 local terms energy: -108.830897 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -315.966815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.966815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.966815 (E_RNA) where: Base-Base interactions energy: -216.906 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.015 local terms energy: -99.045875 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -12.442 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: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -345.877567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.877567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.877567 (E_RNA) where: Base-Base interactions energy: -234.704 where: short stacking energy: -110.714 Base-Backbone interact. energy: -1.527 local terms energy: -109.646990 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -288.315690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.315690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.315690 (E_RNA) where: Base-Base interactions energy: -193.348 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.301 local terms energy: -94.666342 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -22.355 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -189.945615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.945615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.945615 (E_RNA) where: Base-Base interactions energy: -119.472 where: short stacking energy: -60.156 Base-Backbone interact. energy: -0.251 local terms energy: -70.222500 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -8.523 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -171.638962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.638962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.638962 (E_RNA) where: Base-Base interactions energy: -99.880 where: short stacking energy: -53.746 Base-Backbone interact. energy: -0.001 local terms energy: -71.758269 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -8.155 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: 151 Temperature: 1.300000 Total energy: -169.025036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.025036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.025036 (E_RNA) where: Base-Base interactions energy: -98.726 where: short stacking energy: -52.499 Base-Backbone interact. energy: -0.118 local terms energy: -70.181566 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -97.000341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.000341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.000341 (E_RNA) where: Base-Base interactions energy: -30.240 where: short stacking energy: -24.457 Base-Backbone interact. energy: 0.314 local terms energy: -67.073502 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -0.600 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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -359.466259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.466259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.466259 (E_RNA) where: Base-Base interactions energy: -246.517 where: short stacking energy: -103.808 Base-Backbone interact. energy: -1.663 local terms energy: -111.286624 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -343.470059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.470059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.470059 (E_RNA) where: Base-Base interactions energy: -233.089 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.892 local terms energy: -109.488755 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -312.585834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.585834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.585834 (E_RNA) where: Base-Base interactions energy: -216.029 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.190 local terms energy: -96.366381 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -21.823 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -333.077432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.077432 (E_RNA) where: Base-Base interactions energy: -232.888 where: short stacking energy: -107.670 Base-Backbone interact. energy: -0.535 local terms energy: -99.653971 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -319.271873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.271873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.271873 (E_RNA) where: Base-Base interactions energy: -217.635 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.003 local terms energy: -101.633599 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -298.486213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.486213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.486213 (E_RNA) where: Base-Base interactions energy: -202.944 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.142 local terms energy: -95.399616 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -204.858795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.858795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.858795 (E_RNA) where: Base-Base interactions energy: -126.571 where: short stacking energy: -64.737 Base-Backbone interact. energy: -0.039 local terms energy: -78.248639 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -15.333 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: 152 Temperature: 1.250000 Total energy: -170.364339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.364339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.364339 (E_RNA) where: Base-Base interactions energy: -86.639 where: short stacking energy: -48.905 Base-Backbone interact. energy: 0.325 local terms energy: -84.050184 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -168.995150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.995150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.995150 (E_RNA) where: Base-Base interactions energy: -96.232 where: short stacking energy: -56.796 Base-Backbone interact. energy: 0.516 local terms energy: -73.279888 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -13.027 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -101.031146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.031146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.031146 (E_RNA) where: Base-Base interactions energy: -29.137 where: short stacking energy: -29.137 Base-Backbone interact. energy: 1.776 local terms energy: -73.669610 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -1.177 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -364.807789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.807789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.807789 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -104.426 Base-Backbone interact. energy: -1.066 local terms energy: -111.424074 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -342.761917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.761917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.761917 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.034 local terms energy: -115.399648 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -308.186446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.186446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.186446 (E_RNA) where: Base-Base interactions energy: -213.007 where: short stacking energy: -92.651 Base-Backbone interact. energy: -1.174 local terms energy: -94.005170 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -23.600 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -331.175009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.175009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.175009 (E_RNA) where: Base-Base interactions energy: -234.710 where: short stacking energy: -106.325 Base-Backbone interact. energy: -0.520 local terms energy: -95.945288 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -30.608 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -323.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840148 (E_RNA) where: Base-Base interactions energy: -222.530 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.928 local terms energy: -100.382745 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -22.458 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: 153 Temperature: 1.150000 Total energy: -299.622517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.622517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.622517 (E_RNA) where: Base-Base interactions energy: -206.575 where: short stacking energy: -87.709 Base-Backbone interact. energy: 0.339 local terms energy: -93.386740 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -25.424 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -225.825275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.825275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.825275 (E_RNA) where: Base-Base interactions energy: -139.709 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.508 local terms energy: -85.609016 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -158.208514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.208514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.208514 (E_RNA) where: Base-Base interactions energy: -89.978 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.564 local terms energy: -67.666749 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -102.188199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.188199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.188199 (E_RNA) where: Base-Base interactions energy: -32.760 where: short stacking energy: -31.853 Base-Backbone interact. energy: -0.167 local terms energy: -69.261729 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -114.803779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.803779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.803779 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.193 local terms energy: -73.893957 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -357.738098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.738098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.738098 (E_RNA) where: Base-Base interactions energy: -248.275 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.151 local terms energy: -109.312000 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -350.139145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.139145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.139145 (E_RNA) where: Base-Base interactions energy: -241.014 where: short stacking energy: -106.512 Base-Backbone interact. energy: -0.687 local terms energy: -108.437341 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -346.765987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.765987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.765987 (E_RNA) where: Base-Base interactions energy: -231.465 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.683 local terms energy: -114.618102 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -300.363193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.363193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.363193 (E_RNA) where: Base-Base interactions energy: -200.147 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.388 local terms energy: -99.828318 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -25.688 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: 154 Temperature: 1.100000 Total energy: -307.824917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.824917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.824917 (E_RNA) where: Base-Base interactions energy: -208.750 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.597 local terms energy: -98.478546 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -318.997989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.997989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.997989 (E_RNA) where: Base-Base interactions energy: -216.949 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.038 local terms energy: -102.011366 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -180.313609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.313609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.313609 (E_RNA) where: Base-Base interactions energy: -103.401 where: short stacking energy: -64.442 Base-Backbone interact. energy: -0.968 local terms energy: -75.944611 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -179.665463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.665463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.665463 (E_RNA) where: Base-Base interactions energy: -104.252 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.940 local terms energy: -74.473701 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -116.239896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.239896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.239896 (E_RNA) where: Base-Base interactions energy: -38.540 where: short stacking energy: -36.123 Base-Backbone interact. energy: 0.406 local terms energy: -78.105797 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -10.189 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: 154 Temperature: 1.350000 Total energy: -105.541467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.541467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.541467 (E_RNA) where: Base-Base interactions energy: -42.962 where: short stacking energy: -32.349 Base-Backbone interact. energy: -0.722 local terms energy: -61.857445 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -364.221203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.221203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.221203 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.623 local terms energy: -115.074402 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -30.189 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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -350.438453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.438453 (E_RNA) where: Base-Base interactions energy: -238.652 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.287 local terms energy: -111.499125 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -340.818365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.818365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.818365 (E_RNA) where: Base-Base interactions energy: -235.177 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.090 local terms energy: -105.551769 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -30.082 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: 155 Temperature: 1.050000 Total energy: -305.233180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.233180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.233180 (E_RNA) where: Base-Base interactions energy: -207.529 where: short stacking energy: -83.334 Base-Backbone interact. energy: 0.966 local terms energy: -98.670236 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -296.698116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.698116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.698116 (E_RNA) where: Base-Base interactions energy: -211.462 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.491 local terms energy: -84.745371 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -23.977 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -339.202326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.202326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.202326 (E_RNA) where: Base-Base interactions energy: -234.373 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.077 local terms energy: -104.751978 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -28.662 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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -170.116972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.116972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.116972 (E_RNA) where: Base-Base interactions energy: -96.633 where: short stacking energy: -50.929 Base-Backbone interact. energy: -0.511 local terms energy: -72.973008 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -163.422138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.422138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.422138 (E_RNA) where: Base-Base interactions energy: -105.400 where: short stacking energy: -59.619 Base-Backbone interact. energy: -0.124 local terms energy: -57.898184 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -1.956 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -120.022526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.022526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.022526 (E_RNA) where: Base-Base interactions energy: -46.515 where: short stacking energy: -42.575 Base-Backbone interact. energy: -0.284 local terms energy: -73.223533 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -102.553568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.553568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.553568 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -39.879 Base-Backbone interact. energy: -0.350 local terms energy: -61.780892 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -357.173786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.173786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.173786 (E_RNA) where: Base-Base interactions energy: -242.267 where: short stacking energy: -105.443 Base-Backbone interact. energy: -1.362 local terms energy: -113.544783 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -33.941 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -346.698313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.698313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.698313 (E_RNA) where: Base-Base interactions energy: -236.170 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.148 local terms energy: -110.379746 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -337.497110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.497110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.497110 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -101.606 Base-Backbone interact. energy: -0.357 local terms energy: -112.230509 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -27.986 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -305.161371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.161371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.161371 (E_RNA) where: Base-Base interactions energy: -199.030 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.378 local terms energy: -105.753588 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -23.841 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -330.886704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.886704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.886704 (E_RNA) where: Base-Base interactions energy: -231.853 where: short stacking energy: -106.859 Base-Backbone interact. energy: -0.306 local terms energy: -98.727055 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -28.250 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -296.924648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.924648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.924648 (E_RNA) where: Base-Base interactions energy: -205.597 where: short stacking energy: -87.760 Base-Backbone interact. energy: -0.333 local terms energy: -90.994309 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -135.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.639763 (E_RNA) where: Base-Base interactions energy: -52.784 where: short stacking energy: -36.449 Base-Backbone interact. energy: -0.379 local terms energy: -82.476751 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -179.336163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.336163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.336163 (E_RNA) where: Base-Base interactions energy: -96.319 where: short stacking energy: -49.152 Base-Backbone interact. energy: -1.258 local terms energy: -81.758809 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -104.939392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.939392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.939392 (E_RNA) where: Base-Base interactions energy: -52.141 where: short stacking energy: -46.653 Base-Backbone interact. energy: 2.342 local terms energy: -55.140876 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -2.448 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -143.988058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.988058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.988058 (E_RNA) where: Base-Base interactions energy: -82.933 where: short stacking energy: -54.595 Base-Backbone interact. energy: 0.870 local terms energy: -61.925359 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -364.670150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.670150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.670150 (E_RNA) where: Base-Base interactions energy: -250.315 where: short stacking energy: -106.612 Base-Backbone interact. energy: -0.200 local terms energy: -114.155146 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -355.497224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.497224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497224 (E_RNA) where: Base-Base interactions energy: -246.057 where: short stacking energy: -113.577 Base-Backbone interact. energy: -1.009 local terms energy: -108.431463 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -348.380855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.380855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.380855 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -107.065 Base-Backbone interact. energy: -1.277 local terms energy: -114.746059 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -33.461 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -325.437852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.437852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.437852 (E_RNA) where: Base-Base interactions energy: -214.285 where: short stacking energy: -106.475 Base-Backbone interact. energy: 0.472 local terms energy: -111.625064 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -308.345356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.345356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345356 (E_RNA) where: Base-Base interactions energy: -211.886 where: short stacking energy: -94.298 Base-Backbone interact. energy: -0.042 local terms energy: -96.417634 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -22.082 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -293.056465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.056465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.056465 (E_RNA) where: Base-Base interactions energy: -203.017 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.279 local terms energy: -89.759857 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -141.414976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.414976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.414976 (E_RNA) where: Base-Base interactions energy: -70.390 where: short stacking energy: -64.771 Base-Backbone interact. energy: 2.304 local terms energy: -73.329048 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -120.175474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.175474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.175474 (E_RNA) where: Base-Base interactions energy: -44.155 where: short stacking energy: -44.155 Base-Backbone interact. energy: 0.381 local terms energy: -76.402310 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -13.185 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -163.053500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.053500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.053500 (E_RNA) where: Base-Base interactions energy: -97.700 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.545 local terms energy: -64.808216 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -108.266962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.266962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.266962 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -36.563 Base-Backbone interact. energy: -0.095 local terms energy: -71.609129 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -12.310 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -364.805656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.805656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.805656 (E_RNA) where: Base-Base interactions energy: -246.757 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.454 local terms energy: -117.595164 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -32.751 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: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -359.633789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.633789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.633789 (E_RNA) where: Base-Base interactions energy: -246.708 where: short stacking energy: -100.762 Base-Backbone interact. energy: -0.761 local terms energy: -112.164344 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -348.440554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.440554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.440554 (E_RNA) where: Base-Base interactions energy: -236.037 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.416 local terms energy: -111.987782 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -328.669217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.669217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.669217 (E_RNA) where: Base-Base interactions energy: -227.560 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.428 local terms energy: -100.681087 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -291.405610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.405610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.405610 (E_RNA) where: Base-Base interactions energy: -204.564 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.181 local terms energy: -86.661320 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -304.650384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.650384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.650384 (E_RNA) where: Base-Base interactions energy: -212.178 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.161 local terms energy: -92.311236 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -123.509326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.509326 (E_RNA) where: Base-Base interactions energy: -54.036 where: short stacking energy: -49.522 Base-Backbone interact. energy: -0.445 local terms energy: -69.028946 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -140.591783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.591783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.591783 (E_RNA) where: Base-Base interactions energy: -63.379 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.201 local terms energy: -77.011305 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -114.570195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.570195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.570195 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -38.724 Base-Backbone interact. energy: -0.269 local terms energy: -74.421141 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: 5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -174.881414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.881414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.881414 (E_RNA) where: Base-Base interactions energy: -101.587 where: short stacking energy: -44.123 Base-Backbone interact. energy: -0.119 local terms energy: -73.175830 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -7.476 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -355.722139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.722139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.722139 (E_RNA) where: Base-Base interactions energy: -238.206 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.913 local terms energy: -116.602927 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -346.327885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.327885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.327885 (E_RNA) where: Base-Base interactions energy: -234.439 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.833 local terms energy: -111.056367 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -354.838842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.838842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.838842 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.419 local terms energy: -106.218561 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -331.735473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.735473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.735473 (E_RNA) where: Base-Base interactions energy: -225.207 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.050 local terms energy: -106.478495 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -28.801 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -296.090087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.090087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.090087 (E_RNA) where: Base-Base interactions energy: -205.726 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.097 local terms energy: -90.267052 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -23.861 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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -290.449658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.449658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.449658 (E_RNA) where: Base-Base interactions energy: -184.681 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.361 local terms energy: -105.408067 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -26.771 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -130.747788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.747788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.747788 (E_RNA) where: Base-Base interactions energy: -63.602 where: short stacking energy: -45.117 Base-Backbone interact. energy: -0.088 local terms energy: -67.057228 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -114.417763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.417763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.417763 (E_RNA) where: Base-Base interactions energy: -45.825 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.036 local terms energy: -68.556323 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: 4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -121.103819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.103819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.103819 (E_RNA) where: Base-Base interactions energy: -48.879 where: short stacking energy: -33.324 Base-Backbone interact. energy: -0.824 local terms energy: -71.400264 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -102.465537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.465537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.465537 (E_RNA) where: Base-Base interactions energy: -35.151 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.134 local terms energy: -67.180620 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: 1.677 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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -358.858810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.858810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.858810 (E_RNA) where: Base-Base interactions energy: -244.518 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.866 local terms energy: -113.474138 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -351.333826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.333826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.333826 (E_RNA) where: Base-Base interactions energy: -241.441 where: short stacking energy: -109.045 Base-Backbone interact. energy: -1.066 local terms energy: -108.827313 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -346.680284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.680284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.680284 (E_RNA) where: Base-Base interactions energy: -235.690 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.928 local terms energy: -110.061981 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -34.730 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -324.962676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.962676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.962676 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -104.577 Base-Backbone interact. energy: 0.150 local terms energy: -105.639370 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -16.047 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -297.665253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.665253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.665253 (E_RNA) where: Base-Base interactions energy: -205.910 where: short stacking energy: -86.967 Base-Backbone interact. energy: -0.148 local terms energy: -91.607739 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -299.800555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.800555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.800555 (E_RNA) where: Base-Base interactions energy: -207.742 where: short stacking energy: -85.241 Base-Backbone interact. energy: -0.110 local terms energy: -91.947910 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -139.645145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.645145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.645145 (E_RNA) where: Base-Base interactions energy: -66.995 where: short stacking energy: -46.933 Base-Backbone interact. energy: -0.228 local terms energy: -72.421828 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -121.626642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.626642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.626642 (E_RNA) where: Base-Base interactions energy: -56.938 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.520 local terms energy: -64.168900 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -114.567823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.567823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.567823 (E_RNA) where: Base-Base interactions energy: -48.401 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.006 local terms energy: -66.160725 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -106.510463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.510463 (E_RNA) where: Base-Base interactions energy: -32.827 where: short stacking energy: -28.083 Base-Backbone interact. energy: -0.145 local terms energy: -73.538844 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -0.894 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -346.430049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.430049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.430049 (E_RNA) where: Base-Base interactions energy: -236.475 where: short stacking energy: -105.772 Base-Backbone interact. energy: -0.538 local terms energy: -109.416868 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -356.018680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.018680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.018680 (E_RNA) where: Base-Base interactions energy: -241.201 where: short stacking energy: -106.360 Base-Backbone interact. energy: -0.173 local terms energy: -114.644747 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -345.265998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.265998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.265998 (E_RNA) where: Base-Base interactions energy: -228.347 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.512 local terms energy: -116.406655 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -321.742366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.742366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.742366 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.093 local terms energy: -104.969767 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -311.865534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.865534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.865534 (E_RNA) where: Base-Base interactions energy: -221.678 where: short stacking energy: -93.569 Base-Backbone interact. energy: -1.352 local terms energy: -88.836335 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -309.166715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.166715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.166715 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.473 local terms energy: -95.432598 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -22.878 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -161.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.173981 (E_RNA) where: Base-Base interactions energy: -83.817 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.600 local terms energy: -76.756871 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -131.534086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.534086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.534086 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.588 local terms energy: -77.462719 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.046 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -121.663120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.663120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.663120 (E_RNA) where: Base-Base interactions energy: -63.184 where: short stacking energy: -50.093 Base-Backbone interact. energy: 0.638 local terms energy: -59.116723 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -94.394354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.394354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.394354 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -33.148 Base-Backbone interact. energy: -0.173 local terms energy: -59.445194 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -354.661663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.661663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.661663 (E_RNA) where: Base-Base interactions energy: -237.478 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.683 local terms energy: -116.501018 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -351.677076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.677076 (E_RNA) where: Base-Base interactions energy: -241.648 where: short stacking energy: -106.036 Base-Backbone interact. energy: -1.180 local terms energy: -108.848840 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -343.292163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.292163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.292163 (E_RNA) where: Base-Base interactions energy: -232.638 where: short stacking energy: -104.218 Base-Backbone interact. energy: -0.017 local terms energy: -110.637093 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -348.008554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.008554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.008554 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.646 local terms energy: -104.931130 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -306.934779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.934779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.934779 (E_RNA) where: Base-Base interactions energy: -212.404 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.228 local terms energy: -94.302580 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -299.642355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.642355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.642355 (E_RNA) where: Base-Base interactions energy: -203.186 where: short stacking energy: -88.466 Base-Backbone interact. energy: -0.639 local terms energy: -95.817198 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -24.798 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -126.229696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.229696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.229696 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -44.295 Base-Backbone interact. energy: 1.500 local terms energy: -71.242622 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -126.824904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.824904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.824904 (E_RNA) where: Base-Base interactions energy: -55.737 where: short stacking energy: -42.751 Base-Backbone interact. energy: -0.349 local terms energy: -70.739194 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -109.114470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.114470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.114470 (E_RNA) where: Base-Base interactions energy: -46.335 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.758 local terms energy: -62.021421 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -105.487193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.487193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.487193 (E_RNA) where: Base-Base interactions energy: -46.134 where: short stacking energy: -43.519 Base-Backbone interact. energy: -0.039 local terms energy: -59.314151 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -356.904942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.904942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.904942 (E_RNA) where: Base-Base interactions energy: -242.339 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.057 local terms energy: -114.508503 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -354.739785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.739785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.739785 (E_RNA) where: Base-Base interactions energy: -236.648 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.016 local terms energy: -118.075722 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -342.202788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.202788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.202788 (E_RNA) where: Base-Base interactions energy: -234.315 where: short stacking energy: -99.510 Base-Backbone interact. energy: -1.125 local terms energy: -106.763255 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -336.588392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.588392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.588392 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.017 local terms energy: -108.372055 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -30.156 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -300.060400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.060400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.060400 (E_RNA) where: Base-Base interactions energy: -207.596 where: short stacking energy: -83.650 Base-Backbone interact. energy: 0.406 local terms energy: -92.870266 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -20.284 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -293.135246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.135246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.135246 (E_RNA) where: Base-Base interactions energy: -206.265 where: short stacking energy: -89.012 Base-Backbone interact. energy: 1.946 local terms energy: -88.815681 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -19.217 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: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -130.962623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.962623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.962623 (E_RNA) where: Base-Base interactions energy: -54.067 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.131 local terms energy: -76.764682 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -125.882871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.882871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.882871 (E_RNA) where: Base-Base interactions energy: -47.631 where: short stacking energy: -47.631 Base-Backbone interact. energy: -0.161 local terms energy: -78.090793 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -132.792335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.792335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.792335 (E_RNA) where: Base-Base interactions energy: -73.268 where: short stacking energy: -47.073 Base-Backbone interact. energy: -0.164 local terms energy: -59.360016 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -2.291 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -121.301827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.301827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.301827 (E_RNA) where: Base-Base interactions energy: -50.771 where: short stacking energy: -39.169 Base-Backbone interact. energy: -0.365 local terms energy: -70.165865 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -353.182932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.182932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.182932 (E_RNA) where: Base-Base interactions energy: -240.891 where: short stacking energy: -107.710 Base-Backbone interact. energy: -0.370 local terms energy: -111.922311 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -29.869 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: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -352.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.319115 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -112.300 Base-Backbone interact. energy: 0.184 local terms energy: -109.781998 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -357.056757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.056757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.056757 (E_RNA) where: Base-Base interactions energy: -238.312 where: short stacking energy: -113.318 Base-Backbone interact. energy: -1.071 local terms energy: -117.672985 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -33.888 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -327.761159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.761159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.761159 (E_RNA) where: Base-Base interactions energy: -230.069 where: short stacking energy: -105.263 Base-Backbone interact. energy: -1.101 local terms energy: -96.591468 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -301.341982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.341982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.341982 (E_RNA) where: Base-Base interactions energy: -215.180 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.113 local terms energy: -86.048841 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -309.196976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196976 (E_RNA) where: Base-Base interactions energy: -208.744 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.430 local terms energy: -100.022503 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -128.140100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.140100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.140100 (E_RNA) where: Base-Base interactions energy: -53.937 where: short stacking energy: -36.794 Base-Backbone interact. energy: -0.288 local terms energy: -73.914828 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -5.333 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -109.032809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.032809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.032809 (E_RNA) where: Base-Base interactions energy: -41.450 where: short stacking energy: -31.969 Base-Backbone interact. energy: -0.332 local terms energy: -67.251487 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -156.817531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.817531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.817531 (E_RNA) where: Base-Base interactions energy: -84.003 where: short stacking energy: -49.631 Base-Backbone interact. energy: -0.645 local terms energy: -72.169211 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -144.449924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.449924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.449924 (E_RNA) where: Base-Base interactions energy: -81.081 where: short stacking energy: -47.792 Base-Backbone interact. energy: -0.163 local terms energy: -63.205875 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -5.708 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: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -365.274808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.274808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.274808 (E_RNA) where: Base-Base interactions energy: -251.956 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.648 local terms energy: -112.671523 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -351.731284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.731284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.731284 (E_RNA) where: Base-Base interactions energy: -238.405 where: short stacking energy: -108.694 Base-Backbone interact. energy: -1.348 local terms energy: -111.978261 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -342.089715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.089715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.089715 (E_RNA) where: Base-Base interactions energy: -235.064 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.525 local terms energy: -106.500952 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -30.532 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -289.874642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.874642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.874642 (E_RNA) where: Base-Base interactions energy: -204.540 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.174 local terms energy: -85.160660 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -327.626423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.626423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.626423 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -106.755 Base-Backbone interact. energy: -1.163 local terms energy: -91.990899 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -29.534 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -312.287090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.287090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.287090 (E_RNA) where: Base-Base interactions energy: -221.311 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.455 local terms energy: -90.521168 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -142.653236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.653236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.653236 (E_RNA) where: Base-Base interactions energy: -83.780 where: short stacking energy: -43.146 Base-Backbone interact. energy: -0.954 local terms energy: -57.919135 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -126.535318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.535318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.535318 (E_RNA) where: Base-Base interactions energy: -61.239 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.628 local terms energy: -64.667972 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -131.244556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.244556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.244556 (E_RNA) where: Base-Base interactions energy: -56.545 where: short stacking energy: -43.935 Base-Backbone interact. energy: -0.510 local terms energy: -74.189118 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -124.990364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.990364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.990364 (E_RNA) where: Base-Base interactions energy: -56.737 where: short stacking energy: -45.734 Base-Backbone interact. energy: 1.130 local terms energy: -69.383661 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -365.346249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.346249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.346249 (E_RNA) where: Base-Base interactions energy: -244.187 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.552 local terms energy: -120.606750 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -356.233389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.233389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.233389 (E_RNA) where: Base-Base interactions energy: -244.632 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.656 local terms energy: -110.944991 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -338.680013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.680013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.680013 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.396 local terms energy: -107.150004 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -292.153558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.153558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.153558 (E_RNA) where: Base-Base interactions energy: -204.479 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.845 local terms energy: -86.829375 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -328.621803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.621803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.621803 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.271 local terms energy: -103.941706 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -285.102379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.102379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.102379 (E_RNA) where: Base-Base interactions energy: -197.924 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.100 local terms energy: -87.078418 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -133.707555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.707555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.707555 (E_RNA) where: Base-Base interactions energy: -60.801 where: short stacking energy: -42.711 Base-Backbone interact. energy: 0.660 local terms energy: -73.566957 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -126.917767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.917767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.917767 (E_RNA) where: Base-Base interactions energy: -63.907 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.833 local terms energy: -62.177747 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -4.280 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -107.090573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.090573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.090573 (E_RNA) where: Base-Base interactions energy: -39.707 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.286 local terms energy: -67.097609 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -1.409 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -103.824855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824855 (E_RNA) where: Base-Base interactions energy: -36.589 where: short stacking energy: -35.694 Base-Backbone interact. energy: 0.097 local terms energy: -67.332930 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -359.855734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.855734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.855734 (E_RNA) where: Base-Base interactions energy: -246.703 where: short stacking energy: -111.850 Base-Backbone interact. energy: -0.005 local terms energy: -113.147721 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -346.371122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.371122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.371122 (E_RNA) where: Base-Base interactions energy: -231.663 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.172 local terms energy: -114.535682 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -346.228357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.228357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.228357 (E_RNA) where: Base-Base interactions energy: -226.556 where: short stacking energy: -110.190 Base-Backbone interact. energy: -1.453 local terms energy: -118.219442 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -333.506127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.506127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.506127 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -108.956 Base-Backbone interact. energy: 0.030 local terms energy: -111.510163 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -33.291 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: 167 Temperature: 1.100000 Total energy: -273.003742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.003742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.003742 (E_RNA) where: Base-Base interactions energy: -179.294 where: short stacking energy: -74.512 Base-Backbone interact. energy: -0.238 local terms energy: -93.471395 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -16.351 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -301.080459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.080459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.080459 (E_RNA) where: Base-Base interactions energy: -206.039 where: short stacking energy: -92.848 Base-Backbone interact. energy: -0.031 local terms energy: -95.011134 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.330 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -141.607274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.607274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.607274 (E_RNA) where: Base-Base interactions energy: -67.357 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.122 local terms energy: -74.128664 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -136.759197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.759197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.759197 (E_RNA) where: Base-Base interactions energy: -64.255 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.257 local terms energy: -72.247195 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -105.397024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.397024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.397024 (E_RNA) where: Base-Base interactions energy: -31.713 where: short stacking energy: -24.849 Base-Backbone interact. energy: -0.113 local terms energy: -73.570470 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -99.479569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.479569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.479569 (E_RNA) where: Base-Base interactions energy: -37.331 where: short stacking energy: -27.494 Base-Backbone interact. energy: -2.026 local terms energy: -60.122346 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -358.519566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.519566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.519566 (E_RNA) where: Base-Base interactions energy: -253.113 where: short stacking energy: -110.999 Base-Backbone interact. energy: -0.007 local terms energy: -105.399627 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -345.241008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.241008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.241008 (E_RNA) where: Base-Base interactions energy: -237.299 where: short stacking energy: -97.443 Base-Backbone interact. energy: -0.868 local terms energy: -107.074225 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -345.507626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.507626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.507626 (E_RNA) where: Base-Base interactions energy: -226.945 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.850 local terms energy: -117.712462 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -353.841794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.841794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.841794 (E_RNA) where: Base-Base interactions energy: -234.226 where: short stacking energy: -106.462 Base-Backbone interact. energy: -2.152 local terms energy: -117.463888 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -33.552 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -305.802739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.802739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.802739 (E_RNA) where: Base-Base interactions energy: -213.226 where: short stacking energy: -92.170 Base-Backbone interact. energy: 0.731 local terms energy: -93.308286 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -23.618 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -275.034971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.034971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.034971 (E_RNA) where: Base-Base interactions energy: -188.206 where: short stacking energy: -74.337 Base-Backbone interact. energy: -1.117 local terms energy: -85.712061 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -11.517 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -107.730952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.730952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.730952 (E_RNA) where: Base-Base interactions energy: -54.295 where: short stacking energy: -36.693 Base-Backbone interact. energy: 0.452 local terms energy: -53.887769 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: 5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -121.436723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.436723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.436723 (E_RNA) where: Base-Base interactions energy: -55.523 where: short stacking energy: -48.991 Base-Backbone interact. energy: -0.184 local terms energy: -65.729093 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -103.411334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.411334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.411334 (E_RNA) where: Base-Base interactions energy: -39.071 where: short stacking energy: -33.394 Base-Backbone interact. energy: -0.578 local terms energy: -63.762298 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -0.529 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -95.347279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.347279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.347279 (E_RNA) where: Base-Base interactions energy: -29.019 where: short stacking energy: -22.880 Base-Backbone interact. energy: -1.066 local terms energy: -65.263128 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -7.178 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: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -361.429634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.429634 (E_RNA) where: Base-Base interactions energy: -243.597 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.435 local terms energy: -117.397345 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -361.892210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.892210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.892210 (E_RNA) where: Base-Base interactions energy: -246.853 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.421 local terms energy: -114.618887 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -345.968405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.968405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.968405 (E_RNA) where: Base-Base interactions energy: -233.725 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.599 local terms energy: -111.644585 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -336.881474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.881474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.881474 (E_RNA) where: Base-Base interactions energy: -225.620 where: short stacking energy: -110.400 Base-Backbone interact. energy: -1.460 local terms energy: -109.800662 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -253.918697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.918697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.918697 (E_RNA) where: Base-Base interactions energy: -158.995 where: short stacking energy: -81.778 Base-Backbone interact. energy: -0.712 local terms energy: -94.211811 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -276.103594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.103594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.103594 (E_RNA) where: Base-Base interactions energy: -190.283 where: short stacking energy: -71.853 Base-Backbone interact. energy: -0.541 local terms energy: -85.279821 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -15.076 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -128.106506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.106506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.106506 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -35.827 Base-Backbone interact. energy: -0.056 local terms energy: -80.802565 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -2.747 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -112.723879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.723879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.723879 (E_RNA) where: Base-Base interactions energy: -49.045 where: short stacking energy: -42.937 Base-Backbone interact. energy: -0.153 local terms energy: -63.525788 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -9.915 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -110.124215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.124215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.124215 (E_RNA) where: Base-Base interactions energy: -32.690 where: short stacking energy: -33.930 Base-Backbone interact. energy: -0.731 local terms energy: -76.702556 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -102.929034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.929034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.929034 (E_RNA) where: Base-Base interactions energy: -42.462 where: short stacking energy: -38.068 Base-Backbone interact. energy: -0.097 local terms energy: -60.369544 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -6.459 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: 170 Temperature: 0.900000 Total energy: -363.828934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.828934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.828934 (E_RNA) where: Base-Base interactions energy: -243.919 where: short stacking energy: -111.590 Base-Backbone interact. energy: -1.808 local terms energy: -118.101239 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -31.281 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -351.889046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.889046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.889046 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.789 local terms energy: -101.230540 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -342.168149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.168149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.168149 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -108.484 Base-Backbone interact. energy: -0.671 local terms energy: -109.302475 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -31.451 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -333.561806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.561806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.561806 (E_RNA) where: Base-Base interactions energy: -236.303 where: short stacking energy: -102.937 Base-Backbone interact. energy: 1.808 local terms energy: -99.067320 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -296.797952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.797952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.797952 (E_RNA) where: Base-Base interactions energy: -212.174 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.231 local terms energy: -84.393661 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -246.274824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.274824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.274824 (E_RNA) where: Base-Base interactions energy: -160.909 where: short stacking energy: -74.442 Base-Backbone interact. energy: 0.928 local terms energy: -86.293473 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -18.251 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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -126.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.339303 (E_RNA) where: Base-Base interactions energy: -48.765 where: short stacking energy: -48.765 Base-Backbone interact. energy: -0.286 local terms energy: -77.287714 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -129.335078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.335078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.335078 (E_RNA) where: Base-Base interactions energy: -61.098 where: short stacking energy: -43.525 Base-Backbone interact. energy: -0.366 local terms energy: -67.871113 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -8.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -115.615264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.615264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.615264 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -30.774 Base-Backbone interact. energy: -1.379 local terms energy: -74.436260 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -105.988277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.988277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.988277 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -34.978 Base-Backbone interact. energy: -0.094 local terms energy: -67.372654 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -358.226995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.226995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.226995 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.621 local terms energy: -111.568948 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.593 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -358.952943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.952943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.952943 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.552 local terms energy: -113.205547 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -28.977 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -352.566538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.566538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.566538 (E_RNA) where: Base-Base interactions energy: -236.420 where: short stacking energy: -110.235 Base-Backbone interact. energy: -0.041 local terms energy: -116.106029 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -340.339411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.339411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.339411 (E_RNA) where: Base-Base interactions energy: -235.508 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.231 local terms energy: -104.599788 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -293.477688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.477688 (E_RNA) where: Base-Base interactions energy: -199.699 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.185 local terms energy: -93.593849 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -254.137829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.137829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.137829 (E_RNA) where: Base-Base interactions energy: -159.875 where: short stacking energy: -78.315 Base-Backbone interact. energy: -0.102 local terms energy: -94.161109 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -145.644507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.644507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.644507 (E_RNA) where: Base-Base interactions energy: -72.485 where: short stacking energy: -50.779 Base-Backbone interact. energy: -0.096 local terms energy: -73.064169 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -127.519555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.519555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.519555 (E_RNA) where: Base-Base interactions energy: -59.120 where: short stacking energy: -52.927 Base-Backbone interact. energy: 0.009 local terms energy: -68.408641 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -153.609978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.609978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.609978 (E_RNA) where: Base-Base interactions energy: -82.632 where: short stacking energy: -42.177 Base-Backbone interact. energy: 0.950 local terms energy: -71.928275 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -126.724172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.724172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.724172 (E_RNA) where: Base-Base interactions energy: -71.767 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.264 local terms energy: -54.693415 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -2.692 tors. eta vs tors. theta energy: -4.177 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: 172 Temperature: 0.900000 Total energy: -355.392077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.392077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.392077 (E_RNA) where: Base-Base interactions energy: -233.994 where: short stacking energy: -109.163 Base-Backbone interact. energy: -1.460 local terms energy: -119.938390 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -33.733 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -363.983370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.983370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.983370 (E_RNA) where: Base-Base interactions energy: -251.478 where: short stacking energy: -101.801 Base-Backbone interact. energy: -0.101 local terms energy: -112.404980 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -346.522037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.522037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.522037 (E_RNA) where: Base-Base interactions energy: -234.346 where: short stacking energy: -100.503 Base-Backbone interact. energy: -0.669 local terms energy: -111.507643 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -336.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558970 (E_RNA) where: Base-Base interactions energy: -229.710 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.757 local terms energy: -106.091342 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -296.547511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.547511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.547511 (E_RNA) where: Base-Base interactions energy: -203.882 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.245 local terms energy: -92.420589 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -17.072 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -246.228168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.228168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.228168 (E_RNA) where: Base-Base interactions energy: -149.854 where: short stacking energy: -76.553 Base-Backbone interact. energy: 1.190 local terms energy: -97.564401 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -134.915131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.915131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.915131 (E_RNA) where: Base-Base interactions energy: -62.749 where: short stacking energy: -38.286 Base-Backbone interact. energy: -0.430 local terms energy: -71.736368 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -11.464 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -120.871118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.871118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.871118 (E_RNA) where: Base-Base interactions energy: -37.640 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.139 local terms energy: -83.091933 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -10.380 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: 172 Temperature: 1.300000 Total energy: -157.585220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.585220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.585220 (E_RNA) where: Base-Base interactions energy: -90.834 where: short stacking energy: -47.350 Base-Backbone interact. energy: -0.292 local terms energy: -66.459537 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -119.652009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.652009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.652009 (E_RNA) where: Base-Base interactions energy: -63.813 where: short stacking energy: -47.716 Base-Backbone interact. energy: 0.166 local terms energy: -56.004888 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -354.028278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.028278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.028278 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -115.553 Base-Backbone interact. energy: -1.408 local terms energy: -109.902726 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -32.112 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -352.276762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.276762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.276762 (E_RNA) where: Base-Base interactions energy: -240.329 where: short stacking energy: -105.317 Base-Backbone interact. energy: -1.128 local terms energy: -110.820617 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -351.717274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.717274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.717274 (E_RNA) where: Base-Base interactions energy: -247.370 where: short stacking energy: -110.589 Base-Backbone interact. energy: 0.358 local terms energy: -104.705655 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -32.499 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -331.279827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.279827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.279827 (E_RNA) where: Base-Base interactions energy: -224.448 where: short stacking energy: -88.548 Base-Backbone interact. energy: -0.720 local terms energy: -106.112189 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -298.308633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.308633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.308633 (E_RNA) where: Base-Base interactions energy: -195.455 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.227 local terms energy: -102.626601 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -22.098 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -246.941273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.941273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.941273 (E_RNA) where: Base-Base interactions energy: -157.422 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.630 local terms energy: -88.889223 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -117.849540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.849540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.849540 (E_RNA) where: Base-Base interactions energy: -48.839 where: short stacking energy: -30.405 Base-Backbone interact. energy: 1.060 local terms energy: -70.070388 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -111.956176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.956176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.956176 (E_RNA) where: Base-Base interactions energy: -47.367 where: short stacking energy: -46.428 Base-Backbone interact. energy: -0.269 local terms energy: -64.320534 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -107.303440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.303440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.303440 (E_RNA) where: Base-Base interactions energy: -30.833 where: short stacking energy: -29.310 Base-Backbone interact. energy: -0.546 local terms energy: -75.924049 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -119.563175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.563175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.563175 (E_RNA) where: Base-Base interactions energy: -50.492 where: short stacking energy: -50.492 Base-Backbone interact. energy: -0.050 local terms energy: -69.020845 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -352.368853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.368853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.368853 (E_RNA) where: Base-Base interactions energy: -241.481 where: short stacking energy: -108.920 Base-Backbone interact. energy: -0.919 local terms energy: -109.968732 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -352.939563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.939563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.939563 (E_RNA) where: Base-Base interactions energy: -233.820 where: short stacking energy: -101.705 Base-Backbone interact. energy: -1.364 local terms energy: -117.755318 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -343.833493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.833493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.833493 (E_RNA) where: Base-Base interactions energy: -233.100 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.030 local terms energy: -110.703128 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -31.787 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -340.849432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.849432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.849432 (E_RNA) where: Base-Base interactions energy: -234.004 where: short stacking energy: -105.524 Base-Backbone interact. energy: -1.114 local terms energy: -105.730953 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -256.278138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.278138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.278138 (E_RNA) where: Base-Base interactions energy: -163.764 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.161 local terms energy: -92.353414 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -18.903 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -281.706749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.706749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.706749 (E_RNA) where: Base-Base interactions energy: -183.921 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.091 local terms energy: -97.693859 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -148.306778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.306778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.306778 (E_RNA) where: Base-Base interactions energy: -67.042 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.226 local terms energy: -81.039011 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -121.448962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.448962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.448962 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.396 local terms energy: -73.696844 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -119.554520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.554520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.554520 (E_RNA) where: Base-Base interactions energy: -41.111 where: short stacking energy: -37.975 Base-Backbone interact. energy: -1.008 local terms energy: -77.435178 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -115.636547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.636547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.636547 (E_RNA) where: Base-Base interactions energy: -40.183 where: short stacking energy: -31.949 Base-Backbone interact. energy: -0.191 local terms energy: -75.262459 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -11.315 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -362.924953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.924953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.924953 (E_RNA) where: Base-Base interactions energy: -237.873 where: short stacking energy: -108.683 Base-Backbone interact. energy: -1.632 local terms energy: -123.419666 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -21.806 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -355.761386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.761386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.761386 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -111.558 Base-Backbone interact. energy: -1.057 local terms energy: -114.156387 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -33.561 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -352.766553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.766553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.766553 (E_RNA) where: Base-Base interactions energy: -243.852 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.529 local terms energy: -108.385559 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -32.579 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -341.166724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.166724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.166724 (E_RNA) where: Base-Base interactions energy: -235.862 where: short stacking energy: -101.402 Base-Backbone interact. energy: -0.185 local terms energy: -105.119465 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -258.523518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.523518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.523518 (E_RNA) where: Base-Base interactions energy: -151.260 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.389 local terms energy: -106.875076 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -289.509345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.509345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.509345 (E_RNA) where: Base-Base interactions energy: -199.553 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.217 local terms energy: -89.740139 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -124.466779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.466779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.466779 (E_RNA) where: Base-Base interactions energy: -50.948 where: short stacking energy: -50.948 Base-Backbone interact. energy: -0.007 local terms energy: -73.512378 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -9.270 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -118.459197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.459197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.459197 (E_RNA) where: Base-Base interactions energy: -48.435 where: short stacking energy: -39.865 Base-Backbone interact. energy: -0.094 local terms energy: -69.930395 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -110.734303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.734303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.734303 (E_RNA) where: Base-Base interactions energy: -51.590 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.301 local terms energy: -58.842682 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -110.296867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.296867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296867 (E_RNA) where: Base-Base interactions energy: -42.000 where: short stacking energy: -39.448 Base-Backbone interact. energy: 1.929 local terms energy: -70.225550 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -357.264125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.264125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.264125 (E_RNA) where: Base-Base interactions energy: -242.555 where: short stacking energy: -104.326 Base-Backbone interact. energy: -0.685 local terms energy: -114.024479 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -33.292 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -343.032770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.032770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.032770 (E_RNA) where: Base-Base interactions energy: -238.170 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.168 local terms energy: -104.695394 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -338.646400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.646400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.646400 (E_RNA) where: Base-Base interactions energy: -234.773 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.110 local terms energy: -103.762937 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -348.514554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.514554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.514554 (E_RNA) where: Base-Base interactions energy: -239.411 where: short stacking energy: -113.518 Base-Backbone interact. energy: -0.001 local terms energy: -109.102803 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -307.806434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.806434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.806434 (E_RNA) where: Base-Base interactions energy: -212.041 where: short stacking energy: -89.287 Base-Backbone interact. energy: -0.018 local terms energy: -95.747359 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -250.340494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.340494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.340494 (E_RNA) where: Base-Base interactions energy: -159.859 where: short stacking energy: -85.018 Base-Backbone interact. energy: 0.199 local terms energy: -90.680526 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -133.383715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.383715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.383715 (E_RNA) where: Base-Base interactions energy: -65.860 where: short stacking energy: -45.800 Base-Backbone interact. energy: -0.873 local terms energy: -66.650282 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -136.967449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.967449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.967449 (E_RNA) where: Base-Base interactions energy: -54.168 where: short stacking energy: -44.058 Base-Backbone interact. energy: 0.314 local terms energy: -83.113531 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -107.248747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248747 (E_RNA) where: Base-Base interactions energy: -45.301 where: short stacking energy: -23.306 Base-Backbone interact. energy: -1.176 local terms energy: -60.770963 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -8.733 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -100.854828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.854828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.854828 (E_RNA) where: Base-Base interactions energy: -34.208 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.240 local terms energy: -66.407268 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -358.211816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.211816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.211816 (E_RNA) where: Base-Base interactions energy: -245.922 where: short stacking energy: -107.989 Base-Backbone interact. energy: -1.823 local terms energy: -110.466625 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -347.013897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.013897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.013897 (E_RNA) where: Base-Base interactions energy: -237.410 where: short stacking energy: -106.718 Base-Backbone interact. energy: -1.368 local terms energy: -108.235622 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -348.234673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.234673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.234673 (E_RNA) where: Base-Base interactions energy: -236.185 where: short stacking energy: -109.060 Base-Backbone interact. energy: -1.099 local terms energy: -110.950549 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -310.323622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.323622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.323622 (E_RNA) where: Base-Base interactions energy: -211.730 where: short stacking energy: -95.661 Base-Backbone interact. energy: -0.579 local terms energy: -98.014861 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -333.675317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.675317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.675317 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.004 local terms energy: -103.983731 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -252.642995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.642995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.642995 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -72.675 Base-Backbone interact. energy: -0.047 local terms energy: -92.188560 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -196.219919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.219919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.219919 (E_RNA) where: Base-Base interactions energy: -118.514 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.083 local terms energy: -77.622328 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -11.527 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -148.334433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.334433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.334433 (E_RNA) where: Base-Base interactions energy: -72.928 where: short stacking energy: -51.133 Base-Backbone interact. energy: 0.416 local terms energy: -75.822168 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -116.085141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.085141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.085141 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.288 local terms energy: -76.341917 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -7.038 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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -98.380796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.380796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.380796 (E_RNA) where: Base-Base interactions energy: -33.847 where: short stacking energy: -33.847 Base-Backbone interact. energy: -0.360 local terms energy: -64.173824 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: 1.086 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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -354.447023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.447023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.447023 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -114.844 Base-Backbone interact. energy: -1.247 local terms energy: -103.936596 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -348.144225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.144225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.144225 (E_RNA) where: Base-Base interactions energy: -239.238 where: short stacking energy: -102.322 Base-Backbone interact. energy: -1.341 local terms energy: -107.565287 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -347.421272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.421272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.421272 (E_RNA) where: Base-Base interactions energy: -235.677 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.346 local terms energy: -111.398729 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -31.499 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -313.240592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.240592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.240592 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -88.475 Base-Backbone interact. energy: -0.962 local terms energy: -108.029923 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -313.394098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.394098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.394098 (E_RNA) where: Base-Base interactions energy: -216.502 where: short stacking energy: -93.197 Base-Backbone interact. energy: -0.001 local terms energy: -96.890977 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -229.671171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.671171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.671171 (E_RNA) where: Base-Base interactions energy: -146.570 where: short stacking energy: -71.270 Base-Backbone interact. energy: 1.902 local terms energy: -85.003255 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -11.167 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -168.402429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.402429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.402429 (E_RNA) where: Base-Base interactions energy: -99.616 where: short stacking energy: -55.752 Base-Backbone interact. energy: -0.375 local terms energy: -68.410917 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -122.134955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.134955 (E_RNA) where: Base-Base interactions energy: -57.262 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.161 local terms energy: -64.711302 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -7.679 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -111.494808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.494808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.494808 (E_RNA) where: Base-Base interactions energy: -43.624 where: short stacking energy: -42.835 Base-Backbone interact. energy: 0.830 local terms energy: -68.700809 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -10.317 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: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -103.532926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.532926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.532926 (E_RNA) where: Base-Base interactions energy: -40.687 where: short stacking energy: -37.038 Base-Backbone interact. energy: -0.026 local terms energy: -62.819684 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -359.139510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.139510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.139510 (E_RNA) where: Base-Base interactions energy: -246.006 where: short stacking energy: -109.587 Base-Backbone interact. energy: -1.290 local terms energy: -111.843385 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -33.523 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -349.673021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.673021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673021 (E_RNA) where: Base-Base interactions energy: -240.268 where: short stacking energy: -106.459 Base-Backbone interact. energy: -0.680 local terms energy: -108.725172 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -346.749407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.749407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.749407 (E_RNA) where: Base-Base interactions energy: -238.506 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.660 local terms energy: -107.583331 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -316.927263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.927263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.927263 (E_RNA) where: Base-Base interactions energy: -216.318 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.200 local terms energy: -100.410079 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -337.596631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.596631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.596631 (E_RNA) where: Base-Base interactions energy: -221.465 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.811 local terms energy: -115.320748 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -247.941250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.941250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941250 (E_RNA) where: Base-Base interactions energy: -156.758 where: short stacking energy: -87.278 Base-Backbone interact. energy: -0.099 local terms energy: -91.084797 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -21.840 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: 179 Temperature: 1.200000 Total energy: -165.949599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.949599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.949599 (E_RNA) where: Base-Base interactions energy: -93.112 where: short stacking energy: -63.363 Base-Backbone interact. energy: -0.571 local terms energy: -72.266638 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -11.653 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: 179 Temperature: 1.250000 Total energy: -141.025470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.025470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.025470 (E_RNA) where: Base-Base interactions energy: -65.058 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.506 local terms energy: -75.461425 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -105.461565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.461565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.461565 (E_RNA) where: Base-Base interactions energy: -45.396 where: short stacking energy: -36.006 Base-Backbone interact. energy: -0.186 local terms energy: -59.880088 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -110.079619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.079619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.079619 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -33.917 Base-Backbone interact. energy: 0.462 local terms energy: -65.551750 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -356.126329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.126329 (E_RNA) where: Base-Base interactions energy: -242.225 where: short stacking energy: -105.856 Base-Backbone interact. energy: -0.482 local terms energy: -113.419721 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -352.424022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.424022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.424022 (E_RNA) where: Base-Base interactions energy: -242.327 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.964 local terms energy: -109.132489 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -324.077697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.077697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.077697 (E_RNA) where: Base-Base interactions energy: -224.403 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.411 local terms energy: -99.263686 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -326.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.874399 (E_RNA) where: Base-Base interactions energy: -223.651 where: short stacking energy: -106.728 Base-Backbone interact. energy: -0.439 local terms energy: -102.784886 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -318.523041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.523041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.523041 (E_RNA) where: Base-Base interactions energy: -218.538 where: short stacking energy: -96.359 Base-Backbone interact. energy: -0.441 local terms energy: -99.544157 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -255.824980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.824980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.824980 (E_RNA) where: Base-Base interactions energy: -168.196 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.007 local terms energy: -87.622161 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -20.747 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -171.812440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.812440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.812440 (E_RNA) where: Base-Base interactions energy: -93.743 where: short stacking energy: -58.398 Base-Backbone interact. energy: -0.564 local terms energy: -77.506240 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -113.557457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.557457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.557457 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -34.845 Base-Backbone interact. energy: -0.529 local terms energy: -69.874226 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -111.980149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.980149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.980149 (E_RNA) where: Base-Base interactions energy: -41.009 where: short stacking energy: -36.828 Base-Backbone interact. energy: -0.511 local terms energy: -70.460673 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -4.707 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: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -115.038302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.038302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.038302 (E_RNA) where: Base-Base interactions energy: -53.027 where: short stacking energy: -30.276 Base-Backbone interact. energy: -0.863 local terms energy: -61.148535 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -359.855700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.855700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.855700 (E_RNA) where: Base-Base interactions energy: -246.163 where: short stacking energy: -104.825 Base-Backbone interact. energy: -1.139 local terms energy: -112.554180 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -33.068 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -334.452372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.452372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.452372 (E_RNA) where: Base-Base interactions energy: -230.780 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.128 local terms energy: -103.544660 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -311.352319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.352319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.352319 (E_RNA) where: Base-Base interactions energy: -206.407 where: short stacking energy: -90.237 Base-Backbone interact. energy: -0.014 local terms energy: -104.930686 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -27.239 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -346.280466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.280466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.280466 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -90.608 Base-Backbone interact. energy: -0.516 local terms energy: -104.664817 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -331.813763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.813763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.813763 (E_RNA) where: Base-Base interactions energy: -227.574 where: short stacking energy: -108.461 Base-Backbone interact. energy: -0.627 local terms energy: -103.612497 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -250.278352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.278352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.278352 (E_RNA) where: Base-Base interactions energy: -162.729 where: short stacking energy: -79.397 Base-Backbone interact. energy: -0.047 local terms energy: -87.502371 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -22.502 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -177.530102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.530102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.530102 (E_RNA) where: Base-Base interactions energy: -95.051 where: short stacking energy: -51.328 Base-Backbone interact. energy: 0.859 local terms energy: -83.338802 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -114.768386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.768386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.768386 (E_RNA) where: Base-Base interactions energy: -55.306 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.289 local terms energy: -59.173146 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -114.089968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.089968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.089968 (E_RNA) where: Base-Base interactions energy: -57.522 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.270 local terms energy: -56.298433 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.765 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -107.297226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.297226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.297226 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.085 local terms energy: -65.959896 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -352.378737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.378737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.378737 (E_RNA) where: Base-Base interactions energy: -233.891 where: short stacking energy: -110.530 Base-Backbone interact. energy: -0.421 local terms energy: -118.066206 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -356.998745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.998745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.998745 (E_RNA) where: Base-Base interactions energy: -241.681 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.600 local terms energy: -114.717481 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -337.268898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.268898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268898 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.270 local terms energy: -105.882068 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -295.847804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.847804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.847804 (E_RNA) where: Base-Base interactions energy: -197.901 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.005 local terms energy: -97.941549 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -336.423314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.423314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.423314 (E_RNA) where: Base-Base interactions energy: -225.449 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.725 local terms energy: -110.249474 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -257.070517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.070517 (E_RNA) where: Base-Base interactions energy: -152.636 where: short stacking energy: -75.525 Base-Backbone interact. energy: -0.021 local terms energy: -104.414014 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -116.920485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.920485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.920485 (E_RNA) where: Base-Base interactions energy: -47.289 where: short stacking energy: -42.099 Base-Backbone interact. energy: -2.459 local terms energy: -67.171841 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -10.925 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -131.487619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.487619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.487619 (E_RNA) where: Base-Base interactions energy: -75.762 where: short stacking energy: -43.906 Base-Backbone interact. energy: -0.582 local terms energy: -55.143794 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: 2.640 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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -119.028801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.028801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.028801 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -39.927 Base-Backbone interact. energy: 0.230 local terms energy: -72.770400 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -102.292394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.292394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.292394 (E_RNA) where: Base-Base interactions energy: -35.008 where: short stacking energy: -32.492 Base-Backbone interact. energy: -1.045 local terms energy: -66.240043 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -356.334786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.334786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.334786 (E_RNA) where: Base-Base interactions energy: -238.071 where: short stacking energy: -117.268 Base-Backbone interact. energy: -1.390 local terms energy: -116.874487 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -345.985281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.985281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.985281 (E_RNA) where: Base-Base interactions energy: -235.270 where: short stacking energy: -98.951 Base-Backbone interact. energy: -0.584 local terms energy: -110.131121 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -339.052095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.052095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.052095 (E_RNA) where: Base-Base interactions energy: -240.422 where: short stacking energy: -91.273 Base-Backbone interact. energy: 0.256 local terms energy: -98.886072 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -336.175781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.175781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.175781 (E_RNA) where: Base-Base interactions energy: -238.914 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.033 local terms energy: -97.228726 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -30.053 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -307.365973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.365973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.365973 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -90.538 Base-Backbone interact. energy: -0.055 local terms energy: -101.377709 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -255.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.452871 (E_RNA) where: Base-Base interactions energy: -163.794 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.089 local terms energy: -91.570406 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -23.643 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -143.828120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.828120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.828120 (E_RNA) where: Base-Base interactions energy: -71.666 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.309 local terms energy: -71.853045 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.036 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -116.226339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.226339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.226339 (E_RNA) where: Base-Base interactions energy: -46.440 where: short stacking energy: -38.368 Base-Backbone interact. energy: -0.936 local terms energy: -68.850485 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -6.237 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: 183 Temperature: 1.300000 Total energy: -112.263711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.263711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.263711 (E_RNA) where: Base-Base interactions energy: -58.182 where: short stacking energy: -31.761 Base-Backbone interact. energy: 1.056 local terms energy: -55.137114 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -128.314248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.314248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.314248 (E_RNA) where: Base-Base interactions energy: -58.776 where: short stacking energy: -38.977 Base-Backbone interact. energy: 0.126 local terms energy: -69.664366 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -355.252262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.252262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.252262 (E_RNA) where: Base-Base interactions energy: -242.175 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.562 local terms energy: -112.515755 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -355.569577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.569577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.569577 (E_RNA) where: Base-Base interactions energy: -241.671 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.230 local terms energy: -113.668656 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -346.679872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.679872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.679872 (E_RNA) where: Base-Base interactions energy: -244.561 where: short stacking energy: -102.496 Base-Backbone interact. energy: -0.422 local terms energy: -101.697293 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -340.864188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.864188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.864188 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -107.994 Base-Backbone interact. energy: -0.315 local terms energy: -104.895151 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -307.291264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.291264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.291264 (E_RNA) where: Base-Base interactions energy: -215.050 where: short stacking energy: -92.816 Base-Backbone interact. energy: -0.143 local terms energy: -92.098234 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -251.038480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.038480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.038480 (E_RNA) where: Base-Base interactions energy: -150.545 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.208 local terms energy: -100.285879 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -118.002147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.002147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.002147 (E_RNA) where: Base-Base interactions energy: -42.581 where: short stacking energy: -41.367 Base-Backbone interact. energy: -0.181 local terms energy: -75.240658 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -129.395172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.395172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.395172 (E_RNA) where: Base-Base interactions energy: -55.469 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.158 local terms energy: -73.768789 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -108.731936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.731936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.731936 (E_RNA) where: Base-Base interactions energy: -60.110 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.710 local terms energy: -47.912844 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -0.535 tors. eta vs tors. theta energy: 2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -113.704248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.704248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.704248 (E_RNA) where: Base-Base interactions energy: -50.973 where: short stacking energy: -34.151 Base-Backbone interact. energy: -0.249 local terms energy: -62.482364 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -365.243122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.243122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.243122 (E_RNA) where: Base-Base interactions energy: -243.561 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.575 local terms energy: -121.107410 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -352.737952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.737952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.737952 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.579 local terms energy: -107.746246 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -29.101 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -350.823302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.823302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.823302 (E_RNA) where: Base-Base interactions energy: -243.420 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.154 local terms energy: -107.248841 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -343.637983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.637983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.637983 (E_RNA) where: Base-Base interactions energy: -227.685 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.418 local terms energy: -115.534822 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -32.154 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -306.261368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.261368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.261368 (E_RNA) where: Base-Base interactions energy: -200.377 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.383 local terms energy: -105.501325 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -233.828831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.828831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.828831 (E_RNA) where: Base-Base interactions energy: -152.387 where: short stacking energy: -68.742 Base-Backbone interact. energy: -0.026 local terms energy: -81.415695 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -124.212588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.212588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.212588 (E_RNA) where: Base-Base interactions energy: -54.088 where: short stacking energy: -54.988 Base-Backbone interact. energy: -0.230 local terms energy: -69.895376 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -108.387509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.387509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.387509 (E_RNA) where: Base-Base interactions energy: -45.090 where: short stacking energy: -36.013 Base-Backbone interact. energy: 0.732 local terms energy: -64.029453 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -104.470652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.470652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.470652 (E_RNA) where: Base-Base interactions energy: -46.699 where: short stacking energy: -46.394 Base-Backbone interact. energy: -0.298 local terms energy: -57.474196 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -2.717 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: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -114.588977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.588977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.588977 (E_RNA) where: Base-Base interactions energy: -61.914 where: short stacking energy: -48.515 Base-Backbone interact. energy: 1.561 local terms energy: -54.235503 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -7.068 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -357.400202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.400202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.400202 (E_RNA) where: Base-Base interactions energy: -240.894 where: short stacking energy: -113.928 Base-Backbone interact. energy: 0.579 local terms energy: -117.085892 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -345.470792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.470792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.470792 (E_RNA) where: Base-Base interactions energy: -233.577 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.447 local terms energy: -111.447049 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -340.107474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.107474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.107474 (E_RNA) where: Base-Base interactions energy: -236.657 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.883 local terms energy: -102.567400 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -31.857 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -333.804936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.804936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.804936 (E_RNA) where: Base-Base interactions energy: -227.699 where: short stacking energy: -96.090 Base-Backbone interact. energy: -0.085 local terms energy: -106.020810 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -255.096953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.096953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.096953 (E_RNA) where: Base-Base interactions energy: -164.024 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.116 local terms energy: -90.956412 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -299.591518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.591518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.591518 (E_RNA) where: Base-Base interactions energy: -206.341 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.225 local terms energy: -93.026089 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -128.414987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.414987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.414987 (E_RNA) where: Base-Base interactions energy: -56.748 where: short stacking energy: -52.847 Base-Backbone interact. energy: -0.149 local terms energy: -71.517452 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -131.747851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.747851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.747851 (E_RNA) where: Base-Base interactions energy: -63.743 where: short stacking energy: -40.328 Base-Backbone interact. energy: -0.382 local terms energy: -67.623079 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -114.721095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.721095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.721095 (E_RNA) where: Base-Base interactions energy: -54.750 where: short stacking energy: -42.979 Base-Backbone interact. energy: 2.023 local terms energy: -61.993176 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -9.372 flat angles P-C4'-P energy: -11.566 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: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -103.271900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.271900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.271900 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -39.981 Base-Backbone interact. energy: -0.466 local terms energy: -58.580590 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: 4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -361.124228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.124228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.124228 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.492 local terms energy: -114.350166 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -32.141 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -343.383349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.383349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.383349 (E_RNA) where: Base-Base interactions energy: -229.339 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.457 local terms energy: -113.586778 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -347.501953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.501953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501953 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -102.278 Base-Backbone interact. energy: -0.869 local terms energy: -102.971749 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -338.379153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.379153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.379153 (E_RNA) where: Base-Base interactions energy: -230.556 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.073 local terms energy: -107.750493 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -264.628940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.628940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.628940 (E_RNA) where: Base-Base interactions energy: -164.444 where: short stacking energy: -83.267 Base-Backbone interact. energy: -0.160 local terms energy: -100.024664 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -293.683850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.683850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.683850 (E_RNA) where: Base-Base interactions energy: -209.506 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.465 local terms energy: -83.712765 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -138.841003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.841003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.841003 (E_RNA) where: Base-Base interactions energy: -59.630 where: short stacking energy: -59.630 Base-Backbone interact. energy: 0.340 local terms energy: -79.551450 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -169.749754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.749754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.749754 (E_RNA) where: Base-Base interactions energy: -100.422 where: short stacking energy: -51.994 Base-Backbone interact. energy: -0.153 local terms energy: -69.174819 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -131.958959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.958959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.958959 (E_RNA) where: Base-Base interactions energy: -74.862 where: short stacking energy: -39.471 Base-Backbone interact. energy: 1.198 local terms energy: -58.294911 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -108.687295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.687295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.687295 (E_RNA) where: Base-Base interactions energy: -51.392 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.271 local terms energy: -57.024347 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -360.336719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.336719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.336719 (E_RNA) where: Base-Base interactions energy: -244.150 where: short stacking energy: -116.719 Base-Backbone interact. energy: -0.722 local terms energy: -115.465466 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -33.141 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -338.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.150502 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.147 local terms energy: -101.843897 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -338.892563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.892563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.892563 (E_RNA) where: Base-Base interactions energy: -225.184 where: short stacking energy: -101.193 Base-Backbone interact. energy: 0.069 local terms energy: -113.777199 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -332.484692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.484692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.484692 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -103.840 Base-Backbone interact. energy: 0.041 local terms energy: -96.062997 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -276.341304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.341304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.341304 (E_RNA) where: Base-Base interactions energy: -172.172 where: short stacking energy: -88.662 Base-Backbone interact. energy: -0.320 local terms energy: -103.848896 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -241.499029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.499029 (E_RNA) where: Base-Base interactions energy: -153.217 where: short stacking energy: -74.867 Base-Backbone interact. energy: -0.641 local terms energy: -87.640888 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -157.932312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.932312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.932312 (E_RNA) where: Base-Base interactions energy: -81.621 where: short stacking energy: -47.637 Base-Backbone interact. energy: 1.747 local terms energy: -78.058899 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -132.330705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.330705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.330705 (E_RNA) where: Base-Base interactions energy: -58.565 where: short stacking energy: -47.377 Base-Backbone interact. energy: -0.146 local terms energy: -73.620374 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -108.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.086590 (E_RNA) where: Base-Base interactions energy: -48.775 where: short stacking energy: -29.343 Base-Backbone interact. energy: 0.593 local terms energy: -59.904118 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -112.707200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.707200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.707200 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -35.368 Base-Backbone interact. energy: -0.282 local terms energy: -64.378256 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -361.794609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.794609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.794609 (E_RNA) where: Base-Base interactions energy: -243.029 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.513 local terms energy: -118.252138 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -341.329537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.329537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.329537 (E_RNA) where: Base-Base interactions energy: -231.122 where: short stacking energy: -98.085 Base-Backbone interact. energy: -0.158 local terms energy: -110.049641 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -31.509 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -340.060655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.060655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.060655 (E_RNA) where: Base-Base interactions energy: -229.378 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.158 local terms energy: -110.524443 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -27.943 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -332.534731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.534731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.534731 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -101.781 Base-Backbone interact. energy: -0.641 local terms energy: -107.018256 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -269.867002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.867002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.867002 (E_RNA) where: Base-Base interactions energy: -172.526 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.068 local terms energy: -97.272843 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -252.612089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.612089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.612089 (E_RNA) where: Base-Base interactions energy: -166.214 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.032 local terms energy: -86.366522 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -189.118783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.118783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.118783 (E_RNA) where: Base-Base interactions energy: -110.131 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.192 local terms energy: -78.795860 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -128.373482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.373482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.373482 (E_RNA) where: Base-Base interactions energy: -64.617 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.847 local terms energy: -62.909116 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -10.474 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -111.471350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.471350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.471350 (E_RNA) where: Base-Base interactions energy: -40.412 where: short stacking energy: -39.924 Base-Backbone interact. energy: -0.167 local terms energy: -70.891846 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -6.360 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -101.484030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.484030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.484030 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -37.512 Base-Backbone interact. energy: -1.012 local terms energy: -62.960468 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -346.103660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.103660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.103660 (E_RNA) where: Base-Base interactions energy: -230.304 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.275 local terms energy: -115.524657 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -347.867864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.867864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.867864 (E_RNA) where: Base-Base interactions energy: -235.137 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.103 local terms energy: -112.627876 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.798 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -331.611848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.611848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.611848 (E_RNA) where: Base-Base interactions energy: -223.295 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.724 local terms energy: -107.593242 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -350.956277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.956277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.956277 (E_RNA) where: Base-Base interactions energy: -231.683 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.610 local terms energy: -118.663489 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -265.481918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.481918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.481918 (E_RNA) where: Base-Base interactions energy: -166.629 where: short stacking energy: -86.180 Base-Backbone interact. energy: 0.263 local terms energy: -99.115337 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -264.735872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.735872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.735872 (E_RNA) where: Base-Base interactions energy: -161.664 where: short stacking energy: -86.993 Base-Backbone interact. energy: 0.973 local terms energy: -104.044650 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -29.223 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: 190 Temperature: 1.200000 Total energy: -180.691611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.691611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.691611 (E_RNA) where: Base-Base interactions energy: -102.378 where: short stacking energy: -57.721 Base-Backbone interact. energy: 0.839 local terms energy: -79.152906 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -123.765367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.765367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.765367 (E_RNA) where: Base-Base interactions energy: -53.927 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.086 local terms energy: -69.751511 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -15.100 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -127.686117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.686117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.686117 (E_RNA) where: Base-Base interactions energy: -52.302 where: short stacking energy: -48.192 Base-Backbone interact. energy: -0.212 local terms energy: -75.172157 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -5.321 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: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -123.584404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.584404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.584404 (E_RNA) where: Base-Base interactions energy: -63.515 where: short stacking energy: -54.206 Base-Backbone interact. energy: 0.344 local terms energy: -60.413508 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -343.906104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.906104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.906104 (E_RNA) where: Base-Base interactions energy: -229.702 where: short stacking energy: -105.299 Base-Backbone interact. energy: -1.876 local terms energy: -112.327894 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -352.818491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.818491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.818491 (E_RNA) where: Base-Base interactions energy: -235.744 where: short stacking energy: -109.162 Base-Backbone interact. energy: -0.066 local terms energy: -117.007581 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -337.437016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.437016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.437016 (E_RNA) where: Base-Base interactions energy: -240.407 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.628 local terms energy: -96.402483 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -340.974943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.974943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.974943 (E_RNA) where: Base-Base interactions energy: -222.218 where: short stacking energy: -107.300 Base-Backbone interact. energy: -1.037 local terms energy: -117.719880 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -255.986225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.986225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.986225 (E_RNA) where: Base-Base interactions energy: -163.323 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.023 local terms energy: -92.639676 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -259.645668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.645668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.645668 (E_RNA) where: Base-Base interactions energy: -158.948 where: short stacking energy: -85.909 Base-Backbone interact. energy: -0.153 local terms energy: -100.545462 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -161.628253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.628253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.628253 (E_RNA) where: Base-Base interactions energy: -78.981 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.154 local terms energy: -82.493618 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -111.539155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.539155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.539155 (E_RNA) where: Base-Base interactions energy: -49.542 where: short stacking energy: -28.959 Base-Backbone interact. energy: -0.552 local terms energy: -61.444853 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -123.336686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.336686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.336686 (E_RNA) where: Base-Base interactions energy: -55.668 where: short stacking energy: -51.748 Base-Backbone interact. energy: -0.724 local terms energy: -66.944161 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -104.641240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.641240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.641240 (E_RNA) where: Base-Base interactions energy: -40.160 where: short stacking energy: -34.355 Base-Backbone interact. energy: 0.784 local terms energy: -65.265021 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -358.331029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.331029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.331029 (E_RNA) where: Base-Base interactions energy: -246.444 where: short stacking energy: -103.383 Base-Backbone interact. energy: -1.034 local terms energy: -110.853372 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -28.604 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -352.166290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.166290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.166290 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.917 local terms energy: -105.201309 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -31.160 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -350.301954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.301954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.301954 (E_RNA) where: Base-Base interactions energy: -237.105 where: short stacking energy: -103.392 Base-Backbone interact. energy: -0.711 local terms energy: -112.485986 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -347.318288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.318288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.318288 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.324 local terms energy: -106.097792 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.859 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: 192 Temperature: 1.100000 Total energy: -255.162486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.162486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.162486 (E_RNA) where: Base-Base interactions energy: -162.993 where: short stacking energy: -66.027 Base-Backbone interact. energy: -1.622 local terms energy: -90.547892 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -242.893566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.893566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.893566 (E_RNA) where: Base-Base interactions energy: -150.065 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.886 local terms energy: -91.942231 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -18.697 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -176.551147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.551147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.551147 (E_RNA) where: Base-Base interactions energy: -101.363 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.230 local terms energy: -74.958296 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -120.858823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.858823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.858823 (E_RNA) where: Base-Base interactions energy: -62.513 where: short stacking energy: -60.509 Base-Backbone interact. energy: -0.158 local terms energy: -58.188612 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -9.891 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: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -115.704888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.704888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.704888 (E_RNA) where: Base-Base interactions energy: -41.482 where: short stacking energy: -41.482 Base-Backbone interact. energy: -0.224 local terms energy: -73.999480 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -124.529933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.529933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.529933 (E_RNA) where: Base-Base interactions energy: -66.860 where: short stacking energy: -32.002 Base-Backbone interact. energy: 5.386 local terms energy: -63.056097 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: 2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -348.172720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.172720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.172720 (E_RNA) where: Base-Base interactions energy: -237.747 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.796 local terms energy: -109.630125 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -345.743238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.743238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.743238 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.665 local terms energy: -105.981387 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -34.209 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -344.700297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.700297 (E_RNA) where: Base-Base interactions energy: -230.803 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.306 local terms energy: -113.590911 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -341.086287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.086287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.086287 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.289 local terms energy: -102.565464 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -251.198805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.198805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.198805 (E_RNA) where: Base-Base interactions energy: -161.689 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.255 local terms energy: -89.254431 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -252.966558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.966558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.966558 (E_RNA) where: Base-Base interactions energy: -161.471 where: short stacking energy: -82.757 Base-Backbone interact. energy: 0.571 local terms energy: -92.066979 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -163.780809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.780809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.780809 (E_RNA) where: Base-Base interactions energy: -84.035 where: short stacking energy: -49.200 Base-Backbone interact. energy: -0.275 local terms energy: -79.471491 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -147.876867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.876867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.876867 (E_RNA) where: Base-Base interactions energy: -72.625 where: short stacking energy: -41.672 Base-Backbone interact. energy: -0.360 local terms energy: -74.891535 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -111.297993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.297993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.297993 (E_RNA) where: Base-Base interactions energy: -46.184 where: short stacking energy: -43.074 Base-Backbone interact. energy: -1.132 local terms energy: -63.981358 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -107.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.092478 (E_RNA) where: Base-Base interactions energy: -35.822 where: short stacking energy: -26.258 Base-Backbone interact. energy: -0.275 local terms energy: -70.995527 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -18.102 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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -356.331317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.331317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.331317 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.011 local terms energy: -114.099991 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -33.967 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -346.982009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.982009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.982009 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -101.912 Base-Backbone interact. energy: -1.316 local terms energy: -104.301229 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -348.686630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.686630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.686630 (E_RNA) where: Base-Base interactions energy: -242.647 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.388 local terms energy: -105.651804 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -328.680279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.680279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.680279 (E_RNA) where: Base-Base interactions energy: -225.036 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.791 local terms energy: -102.852752 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -29.045 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -261.488827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.488827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.488827 (E_RNA) where: Base-Base interactions energy: -166.367 where: short stacking energy: -86.171 Base-Backbone interact. energy: 0.177 local terms energy: -95.298196 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -241.342213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.342213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.342213 (E_RNA) where: Base-Base interactions energy: -158.491 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.098 local terms energy: -82.753762 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -18.688 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: 194 Temperature: 1.200000 Total energy: -156.972020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.972020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.972020 (E_RNA) where: Base-Base interactions energy: -84.210 where: short stacking energy: -58.828 Base-Backbone interact. energy: 0.536 local terms energy: -73.297591 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -13.988 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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -154.868495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.868495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.868495 (E_RNA) where: Base-Base interactions energy: -73.802 where: short stacking energy: -51.492 Base-Backbone interact. energy: -0.170 local terms energy: -80.895615 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.298 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -107.512355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.512355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.512355 (E_RNA) where: Base-Base interactions energy: -40.151 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.104 local terms energy: -67.256856 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -113.024910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.024910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.024910 (E_RNA) where: Base-Base interactions energy: -44.146 where: short stacking energy: -28.442 Base-Backbone interact. energy: -0.238 local terms energy: -68.640138 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: 0.421 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -359.036409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.036409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.036409 (E_RNA) where: Base-Base interactions energy: -244.579 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.006 local terms energy: -114.451858 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -353.969508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.969508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969508 (E_RNA) where: Base-Base interactions energy: -236.119 where: short stacking energy: -98.081 Base-Backbone interact. energy: -1.004 local terms energy: -116.846427 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -337.690962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.690962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.690962 (E_RNA) where: Base-Base interactions energy: -230.718 where: short stacking energy: -94.625 Base-Backbone interact. energy: -1.208 local terms energy: -105.765089 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -337.165718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.165718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.165718 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -100.308 Base-Backbone interact. energy: -0.007 local terms energy: -108.402007 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -259.256099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.256099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.256099 (E_RNA) where: Base-Base interactions energy: -168.732 where: short stacking energy: -82.381 Base-Backbone interact. energy: -0.134 local terms energy: -90.390602 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -16.292 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -261.003485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.003485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.003485 (E_RNA) where: Base-Base interactions energy: -171.427 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.817 local terms energy: -88.759610 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -165.654981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.654981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.654981 (E_RNA) where: Base-Base interactions energy: -82.362 where: short stacking energy: -59.745 Base-Backbone interact. energy: -0.222 local terms energy: -83.070919 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -144.227803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.227803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.227803 (E_RNA) where: Base-Base interactions energy: -73.071 where: short stacking energy: -24.707 Base-Backbone interact. energy: -0.279 local terms energy: -70.878275 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -118.019817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.019817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.019817 (E_RNA) where: Base-Base interactions energy: -46.328 where: short stacking energy: -46.328 Base-Backbone interact. energy: -0.754 local terms energy: -70.937812 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -15.914 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -94.869385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.869385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.869385 (E_RNA) where: Base-Base interactions energy: -35.181 where: short stacking energy: -35.181 Base-Backbone interact. energy: 0.688 local terms energy: -60.376314 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -359.293660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.293660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.293660 (E_RNA) where: Base-Base interactions energy: -253.384 where: short stacking energy: -107.113 Base-Backbone interact. energy: -0.462 local terms energy: -105.447849 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -27.433 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -356.597436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.597436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.597436 (E_RNA) where: Base-Base interactions energy: -240.712 where: short stacking energy: -108.176 Base-Backbone interact. energy: -1.189 local terms energy: -114.696015 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -35.604 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -340.225736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.225736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.225736 (E_RNA) where: Base-Base interactions energy: -235.440 where: short stacking energy: -100.993 Base-Backbone interact. energy: -1.019 local terms energy: -103.767188 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -333.306852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.306852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.306852 (E_RNA) where: Base-Base interactions energy: -228.567 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.074 local terms energy: -104.665306 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -294.784412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.784412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.784412 (E_RNA) where: Base-Base interactions energy: -204.882 where: short stacking energy: -96.065 Base-Backbone interact. energy: -1.011 local terms energy: -88.891613 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -255.752739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.752739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.752739 (E_RNA) where: Base-Base interactions energy: -164.937 where: short stacking energy: -80.088 Base-Backbone interact. energy: 0.556 local terms energy: -91.371594 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -16.339 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -167.838919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.838919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.838919 (E_RNA) where: Base-Base interactions energy: -87.357 where: short stacking energy: -55.390 Base-Backbone interact. energy: -0.538 local terms energy: -79.943319 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -153.979696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.979696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.979696 (E_RNA) where: Base-Base interactions energy: -79.016 where: short stacking energy: -41.006 Base-Backbone interact. energy: 0.929 local terms energy: -75.893026 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -107.353088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.353088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.353088 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.184 local terms energy: -63.286534 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -106.488087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.488087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.488087 (E_RNA) where: Base-Base interactions energy: -41.049 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.459 local terms energy: -64.979773 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -8.733 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: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -358.046231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.046231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.046231 (E_RNA) where: Base-Base interactions energy: -251.998 where: short stacking energy: -101.444 Base-Backbone interact. energy: -1.848 local terms energy: -104.200682 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -346.197911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.197911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.197911 (E_RNA) where: Base-Base interactions energy: -238.094 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.224 local terms energy: -107.880039 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -349.305338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.305338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.305338 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -112.547 Base-Backbone interact. energy: -0.326 local terms energy: -108.820344 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -338.447809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.447809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.447809 (E_RNA) where: Base-Base interactions energy: -242.106 where: short stacking energy: -103.243 Base-Backbone interact. energy: -0.163 local terms energy: -96.178448 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -300.974406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.974406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.974406 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -91.020 Base-Backbone interact. energy: 2.690 local terms energy: -97.568934 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -22.143 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -249.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.401106 (E_RNA) where: Base-Base interactions energy: -155.163 where: short stacking energy: -80.764 Base-Backbone interact. energy: -0.416 local terms energy: -93.822705 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -154.845534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.845534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.845534 (E_RNA) where: Base-Base interactions energy: -86.954 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.399 local terms energy: -67.492197 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -165.624748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.624748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.624748 (E_RNA) where: Base-Base interactions energy: -82.652 where: short stacking energy: -52.824 Base-Backbone interact. energy: -0.035 local terms energy: -82.937143 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -103.803173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.803173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.803173 (E_RNA) where: Base-Base interactions energy: -38.316 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.168 local terms energy: -65.318471 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -136.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.290379 (E_RNA) where: Base-Base interactions energy: -66.416 where: short stacking energy: -37.636 Base-Backbone interact. energy: 0.132 local terms energy: -70.006779 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -14.823 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -353.798824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.798824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.798824 (E_RNA) where: Base-Base interactions energy: -245.714 where: short stacking energy: -103.941 Base-Backbone interact. energy: -2.662 local terms energy: -105.422617 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -343.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.252120 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.627 local terms energy: -112.874105 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -348.455776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.455776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.455776 (E_RNA) where: Base-Base interactions energy: -235.883 where: short stacking energy: -106.225 Base-Backbone interact. energy: -0.782 local terms energy: -111.790950 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -347.622366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.622366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.622366 (E_RNA) where: Base-Base interactions energy: -244.655 where: short stacking energy: -109.177 Base-Backbone interact. energy: -1.304 local terms energy: -101.663235 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -29.225 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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -286.175055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.175055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.175055 (E_RNA) where: Base-Base interactions energy: -195.063 where: short stacking energy: -79.655 Base-Backbone interact. energy: 1.226 local terms energy: -92.338263 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -250.053583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.053583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.053583 (E_RNA) where: Base-Base interactions energy: -154.962 where: short stacking energy: -81.207 Base-Backbone interact. energy: -0.040 local terms energy: -95.051062 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -174.422646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.422646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.422646 (E_RNA) where: Base-Base interactions energy: -95.586 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.035 local terms energy: -78.801617 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -120.758130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.758130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.758130 (E_RNA) where: Base-Base interactions energy: -50.462 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.482 local terms energy: -69.813627 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -119.082740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.082740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.082740 (E_RNA) where: Base-Base interactions energy: -52.180 where: short stacking energy: -50.301 Base-Backbone interact. energy: -0.193 local terms energy: -66.709559 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -7.901 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -107.275251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.275251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275251 (E_RNA) where: Base-Base interactions energy: -36.548 where: short stacking energy: -36.548 Base-Backbone interact. energy: -0.265 local terms energy: -70.462090 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -349.984658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.984658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.984658 (E_RNA) where: Base-Base interactions energy: -237.795 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.543 local terms energy: -111.646672 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -349.263845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.263845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.263845 (E_RNA) where: Base-Base interactions energy: -243.202 where: short stacking energy: -99.220 Base-Backbone interact. energy: -0.525 local terms energy: -105.536787 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -349.541227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.541227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.541227 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.502 local terms energy: -103.962965 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -337.066856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.066856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.066856 (E_RNA) where: Base-Base interactions energy: -231.951 where: short stacking energy: -98.411 Base-Backbone interact. energy: 0.507 local terms energy: -105.622586 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -315.472414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.472414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.472414 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -94.718 Base-Backbone interact. energy: -1.586 local terms energy: -103.044041 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -26.672 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -240.699261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.699261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.699261 (E_RNA) where: Base-Base interactions energy: -150.865 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.068 local terms energy: -89.765971 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -17.008 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -183.884197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.884197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.884197 (E_RNA) where: Base-Base interactions energy: -103.087 where: short stacking energy: -64.193 Base-Backbone interact. energy: -0.222 local terms energy: -80.575597 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -145.779256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.779256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.779256 (E_RNA) where: Base-Base interactions energy: -76.564 where: short stacking energy: -45.860 Base-Backbone interact. energy: -0.496 local terms energy: -68.719615 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -116.493404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.493404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.493404 (E_RNA) where: Base-Base interactions energy: -56.535 where: short stacking energy: -44.339 Base-Backbone interact. energy: 3.586 local terms energy: -63.544464 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -111.812269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.812269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.812269 (E_RNA) where: Base-Base interactions energy: -45.402 where: short stacking energy: -42.591 Base-Backbone interact. energy: 0.292 local terms energy: -66.701606 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -358.285636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.285636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.285636 (E_RNA) where: Base-Base interactions energy: -247.408 where: short stacking energy: -97.489 Base-Backbone interact. energy: -1.165 local terms energy: -109.712464 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -29.552 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: 200 Temperature: 0.950000 Total energy: -344.415178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.415178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.415178 (E_RNA) where: Base-Base interactions energy: -247.483 where: short stacking energy: -97.052 Base-Backbone interact. energy: -0.977 local terms energy: -95.954993 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -346.742375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.742375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.742375 (E_RNA) where: Base-Base interactions energy: -236.509 where: short stacking energy: -110.062 Base-Backbone interact. energy: -0.357 local terms energy: -109.876519 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -332.877479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.877479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.877479 (E_RNA) where: Base-Base interactions energy: -227.306 where: short stacking energy: -98.971 Base-Backbone interact. energy: -0.550 local terms energy: -105.021433 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -247.197881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.197881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.197881 (E_RNA) where: Base-Base interactions energy: -154.453 where: short stacking energy: -68.646 Base-Backbone interact. energy: -1.089 local terms energy: -91.655772 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -20.559 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -288.188275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.188275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.188275 (E_RNA) where: Base-Base interactions energy: -197.547 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.597 local terms energy: -90.044079 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -161.291797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.291797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.291797 (E_RNA) where: Base-Base interactions energy: -96.814 where: short stacking energy: -53.324 Base-Backbone interact. energy: -1.058 local terms energy: -63.419997 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -179.514302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.514302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.514302 (E_RNA) where: Base-Base interactions energy: -103.695 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.504 local terms energy: -75.315449 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -110.822791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.822791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.822791 (E_RNA) where: Base-Base interactions energy: -43.886 where: short stacking energy: -43.130 Base-Backbone interact. energy: -0.215 local terms energy: -66.721889 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -111.824799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.824799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.824799 (E_RNA) where: Base-Base interactions energy: -46.258 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.296 local terms energy: -65.271615 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -354.478695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.478695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.478695 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -105.456 Base-Backbone interact. energy: -1.378 local terms energy: -105.605731 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -354.877064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.877064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.877064 (E_RNA) where: Base-Base interactions energy: -240.021 where: short stacking energy: -105.548 Base-Backbone interact. energy: -1.624 local terms energy: -113.231691 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -31.655 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -341.658162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.658162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.658162 (E_RNA) where: Base-Base interactions energy: -230.994 where: short stacking energy: -100.437 Base-Backbone interact. energy: -0.478 local terms energy: -110.186320 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -28.973 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: 201 Temperature: 1.050000 Total energy: -262.739802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.739802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.739802 (E_RNA) where: Base-Base interactions energy: -157.593 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.099 local terms energy: -105.047922 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -315.002438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.002438 (E_RNA) where: Base-Base interactions energy: -216.326 where: short stacking energy: -96.187 Base-Backbone interact. energy: -1.030 local terms energy: -97.646226 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -279.770350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.770350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.770350 (E_RNA) where: Base-Base interactions energy: -191.049 where: short stacking energy: -82.638 Base-Backbone interact. energy: -0.496 local terms energy: -88.225440 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -169.225022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.225022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.225022 (E_RNA) where: Base-Base interactions energy: -98.443 where: short stacking energy: -54.566 Base-Backbone interact. energy: -0.434 local terms energy: -70.347905 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -124.380209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.380209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.380209 (E_RNA) where: Base-Base interactions energy: -39.829 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.333 local terms energy: -84.218728 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -121.930353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.930353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.930353 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -43.444 Base-Backbone interact. energy: -0.432 local terms energy: -73.903798 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -11.776 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -102.075195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075195 (E_RNA) where: Base-Base interactions energy: -35.335 where: short stacking energy: -34.964 Base-Backbone interact. energy: 1.076 local terms energy: -67.816865 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -356.012865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.012865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.012865 (E_RNA) where: Base-Base interactions energy: -245.515 where: short stacking energy: -110.080 Base-Backbone interact. energy: 0.369 local terms energy: -110.866466 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -29.352 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -352.943051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.943051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.943051 (E_RNA) where: Base-Base interactions energy: -244.444 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.408 local terms energy: -108.090382 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -31.092 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -349.988987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.988987 (E_RNA) where: Base-Base interactions energy: -242.519 where: short stacking energy: -108.062 Base-Backbone interact. energy: -1.252 local terms energy: -106.218427 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -286.106904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.106904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.106904 (E_RNA) where: Base-Base interactions energy: -176.798 where: short stacking energy: -97.974 Base-Backbone interact. energy: 0.674 local terms energy: -109.982872 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -28.654 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -321.248718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.248718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.248718 (E_RNA) where: Base-Base interactions energy: -222.299 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.828 local terms energy: -98.121600 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -304.925260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.925260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.925260 (E_RNA) where: Base-Base interactions energy: -213.806 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.175 local terms energy: -90.944270 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -158.473468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.473468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.473468 (E_RNA) where: Base-Base interactions energy: -92.332 where: short stacking energy: -59.768 Base-Backbone interact. energy: 0.243 local terms energy: -66.384306 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -134.441816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.441816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.441816 (E_RNA) where: Base-Base interactions energy: -63.829 where: short stacking energy: -35.353 Base-Backbone interact. energy: -1.543 local terms energy: -69.070018 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -144.697392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.697392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.697392 (E_RNA) where: Base-Base interactions energy: -71.700 where: short stacking energy: -38.960 Base-Backbone interact. energy: 0.941 local terms energy: -73.937884 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -104.698842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.698842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.698842 (E_RNA) where: Base-Base interactions energy: -38.783 where: short stacking energy: -38.783 Base-Backbone interact. energy: 0.308 local terms energy: -66.224604 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -354.269918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.269918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.269918 (E_RNA) where: Base-Base interactions energy: -238.282 where: short stacking energy: -103.674 Base-Backbone interact. energy: -0.455 local terms energy: -115.532689 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -31.425 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -357.440576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.440576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.440576 (E_RNA) where: Base-Base interactions energy: -242.824 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.687 local terms energy: -113.930493 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -345.379326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.379326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.379326 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -108.724 Base-Backbone interact. energy: -1.420 local terms energy: -113.467803 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -340.161996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.161996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.161996 (E_RNA) where: Base-Base interactions energy: -235.862 where: short stacking energy: -99.567 Base-Backbone interact. energy: 0.555 local terms energy: -104.855390 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -287.894981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.894981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.894981 (E_RNA) where: Base-Base interactions energy: -193.093 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.717 local terms energy: -94.085292 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -19.403 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -294.116123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.116123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.116123 (E_RNA) where: Base-Base interactions energy: -199.261 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.615 local terms energy: -94.239893 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -163.087750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.087750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.087750 (E_RNA) where: Base-Base interactions energy: -79.884 where: short stacking energy: -47.447 Base-Backbone interact. energy: -0.395 local terms energy: -82.808097 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -6.956 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: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -175.967963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.967963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.967963 (E_RNA) where: Base-Base interactions energy: -93.895 where: short stacking energy: -43.650 Base-Backbone interact. energy: -0.678 local terms energy: -81.394876 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -117.791786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.791786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.791786 (E_RNA) where: Base-Base interactions energy: -41.715 where: short stacking energy: -41.715 Base-Backbone interact. energy: -0.187 local terms energy: -75.889574 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -116.518484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.518484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.518484 (E_RNA) where: Base-Base interactions energy: -42.326 where: short stacking energy: -38.153 Base-Backbone interact. energy: -0.203 local terms energy: -73.990011 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -357.243046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.243046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.243046 (E_RNA) where: Base-Base interactions energy: -240.987 where: short stacking energy: -103.813 Base-Backbone interact. energy: -1.430 local terms energy: -114.826565 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -351.373618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.373618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.373618 (E_RNA) where: Base-Base interactions energy: -239.411 where: short stacking energy: -107.362 Base-Backbone interact. energy: -0.599 local terms energy: -111.364044 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -338.788158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.788158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.788158 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -108.058 Base-Backbone interact. energy: -0.763 local terms energy: -107.960399 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -337.609013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.609013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.609013 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -109.389 Base-Backbone interact. energy: -1.154 local terms energy: -104.249580 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -32.879 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: 204 Temperature: 1.100000 Total energy: -312.264418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.264418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.264418 (E_RNA) where: Base-Base interactions energy: -211.934 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.004 local terms energy: -100.326231 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -292.673843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.673843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.673843 (E_RNA) where: Base-Base interactions energy: -193.899 where: short stacking energy: -82.806 Base-Backbone interact. energy: -1.325 local terms energy: -97.450212 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -198.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.219271 (E_RNA) where: Base-Base interactions energy: -117.619 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.322 local terms energy: -80.278139 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -160.673401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.673401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.673401 (E_RNA) where: Base-Base interactions energy: -87.623 where: short stacking energy: -57.486 Base-Backbone interact. energy: -1.835 local terms energy: -71.215249 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -11.139 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -109.364521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.364521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.364521 (E_RNA) where: Base-Base interactions energy: -40.065 where: short stacking energy: -36.097 Base-Backbone interact. energy: -0.130 local terms energy: -69.169186 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -97.940603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.940603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.940603 (E_RNA) where: Base-Base interactions energy: -31.607 where: short stacking energy: -28.925 Base-Backbone interact. energy: -0.242 local terms energy: -66.092231 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: 3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -352.879048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.879048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.879048 (E_RNA) where: Base-Base interactions energy: -239.675 where: short stacking energy: -104.303 Base-Backbone interact. energy: -1.421 local terms energy: -111.782726 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -350.997536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.997536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.997536 (E_RNA) where: Base-Base interactions energy: -240.115 where: short stacking energy: -113.068 Base-Backbone interact. energy: -0.306 local terms energy: -110.577242 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -344.590312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.590312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.590312 (E_RNA) where: Base-Base interactions energy: -240.452 where: short stacking energy: -105.618 Base-Backbone interact. energy: -0.375 local terms energy: -103.763656 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -29.918 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: 205 Temperature: 1.050000 Total energy: -340.121422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.121422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121422 (E_RNA) where: Base-Base interactions energy: -226.869 where: short stacking energy: -105.418 Base-Backbone interact. energy: 0.191 local terms energy: -113.442483 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -29.898 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -303.685070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.685070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.685070 (E_RNA) where: Base-Base interactions energy: -200.816 where: short stacking energy: -85.753 Base-Backbone interact. energy: -1.099 local terms energy: -101.770466 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -283.033437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.033437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.033437 (E_RNA) where: Base-Base interactions energy: -194.552 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.781 local terms energy: -87.700422 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -214.035911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.035911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.035911 (E_RNA) where: Base-Base interactions energy: -129.826 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.729 local terms energy: -83.480740 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -16.397 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -112.396655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.396655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.396655 (E_RNA) where: Base-Base interactions energy: -41.527 where: short stacking energy: -36.661 Base-Backbone interact. energy: 1.585 local terms energy: -72.454467 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -135.461775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.461775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.461775 (E_RNA) where: Base-Base interactions energy: -74.642 where: short stacking energy: -42.926 Base-Backbone interact. energy: 0.647 local terms energy: -61.467569 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.751 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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -102.334945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.334945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.334945 (E_RNA) where: Base-Base interactions energy: -40.677 where: short stacking energy: -40.677 Base-Backbone interact. energy: -0.044 local terms energy: -61.614119 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -355.530863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.530863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.530863 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -104.419 Base-Backbone interact. energy: -1.152 local terms energy: -106.726670 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -356.317892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.317892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.317892 (E_RNA) where: Base-Base interactions energy: -242.240 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.201 local terms energy: -113.876491 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -34.582 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -350.872815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.872815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.872815 (E_RNA) where: Base-Base interactions energy: -242.477 where: short stacking energy: -111.291 Base-Backbone interact. energy: -1.181 local terms energy: -107.214771 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -332.772358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.772358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.772358 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -99.153 Base-Backbone interact. energy: -2.510 local terms energy: -108.058346 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -303.257934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.257934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.257934 (E_RNA) where: Base-Base interactions energy: -207.683 where: short stacking energy: -92.033 Base-Backbone interact. energy: -0.304 local terms energy: -95.271276 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -293.692628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.692628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.692628 (E_RNA) where: Base-Base interactions energy: -200.475 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.037 local terms energy: -93.181041 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -192.198788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.198788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.198788 (E_RNA) where: Base-Base interactions energy: -112.821 where: short stacking energy: -67.526 Base-Backbone interact. energy: -0.166 local terms energy: -79.211646 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -131.872680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.872680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.872680 (E_RNA) where: Base-Base interactions energy: -54.266 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.755 local terms energy: -76.851345 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -147.109551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.109551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.109551 (E_RNA) where: Base-Base interactions energy: -84.253 where: short stacking energy: -57.532 Base-Backbone interact. energy: -0.472 local terms energy: -62.384247 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -112.831276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.831276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.831276 (E_RNA) where: Base-Base interactions energy: -51.110 where: short stacking energy: -42.763 Base-Backbone interact. energy: 1.488 local terms energy: -63.209831 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -1.444 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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -360.166658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.166658 (E_RNA) where: Base-Base interactions energy: -243.230 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.681 local terms energy: -116.255917 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -32.915 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -351.563467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.563467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.563467 (E_RNA) where: Base-Base interactions energy: -240.655 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.508 local terms energy: -110.400103 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -341.362843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.362843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.362843 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.158 local terms energy: -111.622588 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -334.548618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.548618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.548618 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.242 local terms energy: -99.284306 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -30.713 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -307.250139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.250139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.250139 (E_RNA) where: Base-Base interactions energy: -212.911 where: short stacking energy: -95.544 Base-Backbone interact. energy: -0.040 local terms energy: -94.299115 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -297.081886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.081886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.081886 (E_RNA) where: Base-Base interactions energy: -208.790 where: short stacking energy: -87.530 Base-Backbone interact. energy: 1.558 local terms energy: -89.850014 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -192.837451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.837451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.837451 (E_RNA) where: Base-Base interactions energy: -107.933 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.098 local terms energy: -84.806351 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -105.031081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.031081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031081 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -34.002 Base-Backbone interact. energy: -0.705 local terms energy: -60.603225 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -10.704 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -107.507412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.507412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.507412 (E_RNA) where: Base-Base interactions energy: -43.718 where: short stacking energy: -33.071 Base-Backbone interact. energy: -0.586 local terms energy: -63.202758 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -125.976650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.976650 (E_RNA) where: Base-Base interactions energy: -53.270 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.974 local terms energy: -71.732982 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -348.554938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.554938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.554938 (E_RNA) where: Base-Base interactions energy: -242.306 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.542 local terms energy: -105.707418 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -25.778 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -351.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.375776 (E_RNA) where: Base-Base interactions energy: -243.438 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.698 local terms energy: -107.239345 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -335.937039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.937039 (E_RNA) where: Base-Base interactions energy: -224.554 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.984 local terms energy: -110.398590 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -329.019500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.019500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.019500 (E_RNA) where: Base-Base interactions energy: -220.864 where: short stacking energy: -103.071 Base-Backbone interact. energy: -0.365 local terms energy: -107.791000 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -298.770601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.770601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.770601 (E_RNA) where: Base-Base interactions energy: -198.833 where: short stacking energy: -86.548 Base-Backbone interact. energy: -1.692 local terms energy: -98.245893 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -302.380756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.380756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380756 (E_RNA) where: Base-Base interactions energy: -206.864 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.166 local terms energy: -95.350758 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -219.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.010101 (E_RNA) where: Base-Base interactions energy: -127.534 where: short stacking energy: -83.665 Base-Backbone interact. energy: -0.091 local terms energy: -91.385291 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -126.015777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.015777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.015777 (E_RNA) where: Base-Base interactions energy: -60.420 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.771 local terms energy: -64.825395 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -126.122372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.122372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.122372 (E_RNA) where: Base-Base interactions energy: -62.165 where: short stacking energy: -43.922 Base-Backbone interact. energy: 0.165 local terms energy: -64.122395 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -5.155 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -109.372461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.372461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.372461 (E_RNA) where: Base-Base interactions energy: -44.431 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.339 local terms energy: -64.602367 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -361.897419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.897419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.897419 (E_RNA) where: Base-Base interactions energy: -245.258 where: short stacking energy: -111.718 Base-Backbone interact. energy: -0.420 local terms energy: -116.219641 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -350.435575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.435575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.435575 (E_RNA) where: Base-Base interactions energy: -243.419 where: short stacking energy: -112.100 Base-Backbone interact. energy: -0.855 local terms energy: -106.162054 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -331.407813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.407813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.407813 (E_RNA) where: Base-Base interactions energy: -235.168 where: short stacking energy: -106.241 Base-Backbone interact. energy: -0.082 local terms energy: -96.157962 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -331.930399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.930399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.930399 (E_RNA) where: Base-Base interactions energy: -225.372 where: short stacking energy: -97.537 Base-Backbone interact. energy: -0.005 local terms energy: -106.553960 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -306.154356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.154356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.154356 (E_RNA) where: Base-Base interactions energy: -215.715 where: short stacking energy: -97.071 Base-Backbone interact. energy: 0.140 local terms energy: -90.579035 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -299.026827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.026827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.026827 (E_RNA) where: Base-Base interactions energy: -204.979 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.499 local terms energy: -93.549251 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -232.785419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.785419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.785419 (E_RNA) where: Base-Base interactions energy: -154.675 where: short stacking energy: -79.934 Base-Backbone interact. energy: -0.073 local terms energy: -78.038139 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -134.018482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.018482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.018482 (E_RNA) where: Base-Base interactions energy: -55.525 where: short stacking energy: -42.234 Base-Backbone interact. energy: -0.430 local terms energy: -78.062522 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -134.979291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.979291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.979291 (E_RNA) where: Base-Base interactions energy: -53.127 where: short stacking energy: -53.109 Base-Backbone interact. energy: -0.162 local terms energy: -81.689988 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -7.531 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -111.266015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.266015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.266015 (E_RNA) where: Base-Base interactions energy: -48.962 where: short stacking energy: -47.950 Base-Backbone interact. energy: -0.131 local terms energy: -62.173582 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -361.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.165429 (E_RNA) where: Base-Base interactions energy: -249.490 where: short stacking energy: -110.186 Base-Backbone interact. energy: -0.605 local terms energy: -111.070417 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -343.637642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.637642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.637642 (E_RNA) where: Base-Base interactions energy: -233.737 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.528 local terms energy: -109.372653 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -328.097883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.097883 (E_RNA) where: Base-Base interactions energy: -229.106 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.028 local terms energy: -98.964252 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -28.491 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -322.460411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.460411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.460411 (E_RNA) where: Base-Base interactions energy: -223.916 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.705 local terms energy: -97.838990 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -298.254566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.254566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.254566 (E_RNA) where: Base-Base interactions energy: -199.958 where: short stacking energy: -85.140 Base-Backbone interact. energy: 1.593 local terms energy: -99.889090 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -295.955462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.955462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.955462 (E_RNA) where: Base-Base interactions energy: -205.887 where: short stacking energy: -86.444 Base-Backbone interact. energy: -0.033 local terms energy: -90.035963 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -212.111290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.111290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.111290 (E_RNA) where: Base-Base interactions energy: -136.015 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.182 local terms energy: -75.914131 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -19.292 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -113.982718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.982718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.982718 (E_RNA) where: Base-Base interactions energy: -51.452 where: short stacking energy: -44.738 Base-Backbone interact. energy: -0.051 local terms energy: -62.479377 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -105.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.524423 (E_RNA) where: Base-Base interactions energy: -50.629 where: short stacking energy: -45.078 Base-Backbone interact. energy: -0.294 local terms energy: -54.601987 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -129.916112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.916112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.916112 (E_RNA) where: Base-Base interactions energy: -64.516 where: short stacking energy: -33.528 Base-Backbone interact. energy: -0.295 local terms energy: -65.104322 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -8.228 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -357.981319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.981319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.981319 (E_RNA) where: Base-Base interactions energy: -242.122 where: short stacking energy: -104.072 Base-Backbone interact. energy: -1.495 local terms energy: -114.364970 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -337.050086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.050086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.050086 (E_RNA) where: Base-Base interactions energy: -232.947 where: short stacking energy: -107.678 Base-Backbone interact. energy: -0.021 local terms energy: -104.082196 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -343.762452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.762452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.762452 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.901 local terms energy: -109.006625 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -329.679204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.679204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.679204 (E_RNA) where: Base-Base interactions energy: -226.586 where: short stacking energy: -107.134 Base-Backbone interact. energy: 0.427 local terms energy: -103.520361 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -29.245 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -304.475317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.475317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.475317 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.398 local terms energy: -97.045097 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -297.089832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.089832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089832 (E_RNA) where: Base-Base interactions energy: -208.840 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.001 local terms energy: -88.248591 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -21.998 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -206.702107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.702107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.702107 (E_RNA) where: Base-Base interactions energy: -129.169 where: short stacking energy: -65.443 Base-Backbone interact. energy: -0.162 local terms energy: -77.370468 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -128.295616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.295616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.295616 (E_RNA) where: Base-Base interactions energy: -55.113 where: short stacking energy: -40.693 Base-Backbone interact. energy: -0.231 local terms energy: -72.951777 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -101.500777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.500777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.500777 (E_RNA) where: Base-Base interactions energy: -39.733 where: short stacking energy: -35.090 Base-Backbone interact. energy: 0.296 local terms energy: -62.063949 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -157.285150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.285150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.285150 (E_RNA) where: Base-Base interactions energy: -86.120 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.150 local terms energy: -71.015042 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -356.488088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.488088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.488088 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -105.040 Base-Backbone interact. energy: -1.372 local terms energy: -115.468809 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -350.061256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.061256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.061256 (E_RNA) where: Base-Base interactions energy: -233.830 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.046 local terms energy: -116.185067 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -33.685 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -350.078521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.078521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.078521 (E_RNA) where: Base-Base interactions energy: -241.035 where: short stacking energy: -102.127 Base-Backbone interact. energy: -1.055 local terms energy: -107.988400 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -336.046575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.046575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.046575 (E_RNA) where: Base-Base interactions energy: -229.962 where: short stacking energy: -105.894 Base-Backbone interact. energy: 0.764 local terms energy: -106.848568 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -29.158 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -298.596460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.596460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.596460 (E_RNA) where: Base-Base interactions energy: -210.949 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.059 local terms energy: -87.588506 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -17.082 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: 212 Temperature: 1.150000 Total energy: -297.886231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.886231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.886231 (E_RNA) where: Base-Base interactions energy: -211.349 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.152 local terms energy: -86.384828 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -218.099496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.099496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.099496 (E_RNA) where: Base-Base interactions energy: -134.452 where: short stacking energy: -62.838 Base-Backbone interact. energy: 0.250 local terms energy: -83.896883 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -122.275254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.275254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.275254 (E_RNA) where: Base-Base interactions energy: -51.234 where: short stacking energy: -49.549 Base-Backbone interact. energy: -0.447 local terms energy: -70.594705 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -134.446709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.446709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.446709 (E_RNA) where: Base-Base interactions energy: -75.416 where: short stacking energy: -32.643 Base-Backbone interact. energy: -0.860 local terms energy: -58.170289 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -113.834614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.834614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.834614 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -33.493 Base-Backbone interact. energy: -0.299 local terms energy: -72.693270 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -351.845018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.845018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.845018 (E_RNA) where: Base-Base interactions energy: -245.565 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.342 local terms energy: -105.938816 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -346.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.893664 (E_RNA) where: Base-Base interactions energy: -240.570 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.535 local terms energy: -105.788360 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -342.274930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.274930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.274930 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -99.224 Base-Backbone interact. energy: -0.483 local terms energy: -111.828839 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -335.673507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.673507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.673507 (E_RNA) where: Base-Base interactions energy: -236.796 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.763 local terms energy: -98.114681 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -27.025 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -306.153251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.153251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.153251 (E_RNA) where: Base-Base interactions energy: -212.109 where: short stacking energy: -89.801 Base-Backbone interact. energy: -0.006 local terms energy: -94.037643 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -299.573549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.573549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.573549 (E_RNA) where: Base-Base interactions energy: -209.850 where: short stacking energy: -85.244 Base-Backbone interact. energy: 0.068 local terms energy: -89.790724 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -23.457 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -211.719604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.719604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.719604 (E_RNA) where: Base-Base interactions energy: -129.011 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.697 local terms energy: -82.011654 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -2.510 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -111.188468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.188468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.188468 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -43.126 Base-Backbone interact. energy: -1.199 local terms energy: -67.163049 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -119.236873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.236873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.236873 (E_RNA) where: Base-Base interactions energy: -41.269 where: short stacking energy: -40.635 Base-Backbone interact. energy: -0.232 local terms energy: -77.735980 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -100.623893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.623893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.623893 (E_RNA) where: Base-Base interactions energy: -27.884 where: short stacking energy: -27.884 Base-Backbone interact. energy: -0.375 local terms energy: -72.364973 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -361.691249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.691249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.691249 (E_RNA) where: Base-Base interactions energy: -246.050 where: short stacking energy: -110.085 Base-Backbone interact. energy: -0.002 local terms energy: -115.638886 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -358.148679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.148679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.148679 (E_RNA) where: Base-Base interactions energy: -245.331 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.199 local terms energy: -112.618531 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -341.213452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.213452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.213452 (E_RNA) where: Base-Base interactions energy: -231.512 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.988 local terms energy: -108.713506 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -338.329991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.329991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.329991 (E_RNA) where: Base-Base interactions energy: -238.178 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.010 local terms energy: -100.141602 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -318.683318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.683318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.683318 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.265 local terms energy: -94.750266 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -293.934261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.934261 (E_RNA) where: Base-Base interactions energy: -205.901 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.136 local terms energy: -87.897552 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -21.425 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -226.488141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.488141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.488141 (E_RNA) where: Base-Base interactions energy: -139.333 where: short stacking energy: -62.617 Base-Backbone interact. energy: 0.971 local terms energy: -88.126128 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -127.307307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.307307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.307307 (E_RNA) where: Base-Base interactions energy: -51.592 where: short stacking energy: -44.696 Base-Backbone interact. energy: -0.097 local terms energy: -75.618845 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -115.377899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.377899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.377899 (E_RNA) where: Base-Base interactions energy: -44.446 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.313 local terms energy: -70.619212 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -115.965986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.965986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.965986 (E_RNA) where: Base-Base interactions energy: -47.496 where: short stacking energy: -31.984 Base-Backbone interact. energy: 4.661 local terms energy: -73.131452 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.213 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -362.917959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.917959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.917959 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -108.804 Base-Backbone interact. energy: -1.480 local terms energy: -113.927313 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -30.501 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -344.028110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.028110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.028110 (E_RNA) where: Base-Base interactions energy: -231.294 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.644 local terms energy: -112.089496 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -34.321 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -347.572952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.572952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.572952 (E_RNA) where: Base-Base interactions energy: -233.476 where: short stacking energy: -108.025 Base-Backbone interact. energy: -0.166 local terms energy: -113.930945 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -350.501722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.501722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.501722 (E_RNA) where: Base-Base interactions energy: -239.858 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.924 local terms energy: -109.719448 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -318.543181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.543181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.543181 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -97.584 Base-Backbone interact. energy: 1.335 local terms energy: -101.980355 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -24.112 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -286.877809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.877809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.877809 (E_RNA) where: Base-Base interactions energy: -198.078 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.213 local terms energy: -88.586667 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -177.883919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.883919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.883919 (E_RNA) where: Base-Base interactions energy: -105.629 where: short stacking energy: -45.867 Base-Backbone interact. energy: -0.157 local terms energy: -72.098078 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -119.320333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.320333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.320333 (E_RNA) where: Base-Base interactions energy: -50.890 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.134 local terms energy: -68.296290 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -8.940 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -107.043795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.043795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.043795 (E_RNA) where: Base-Base interactions energy: -39.666 where: short stacking energy: -32.250 Base-Backbone interact. energy: -0.285 local terms energy: -67.092644 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -121.255596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.255596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.255596 (E_RNA) where: Base-Base interactions energy: -60.106 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.920 local terms energy: -60.229549 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -6.221 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: 216 Temperature: 0.900000 Total energy: -354.817867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.817867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.817867 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -109.075 Base-Backbone interact. energy: -3.121 local terms energy: -117.202656 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -354.719352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.719352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.719352 (E_RNA) where: Base-Base interactions energy: -244.428 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.257 local terms energy: -110.034483 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -345.631523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.631523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.631523 (E_RNA) where: Base-Base interactions energy: -234.400 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.323 local terms energy: -110.908723 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -339.362358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.362358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.362358 (E_RNA) where: Base-Base interactions energy: -234.845 where: short stacking energy: -104.341 Base-Backbone interact. energy: -0.530 local terms energy: -103.987335 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -34.126 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: 216 Temperature: 1.100000 Total energy: -311.522559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.522559 (E_RNA) where: Base-Base interactions energy: -207.307 where: short stacking energy: -91.752 Base-Backbone interact. energy: -2.394 local terms energy: -101.820949 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -283.738716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.738716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.738716 (E_RNA) where: Base-Base interactions energy: -202.058 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.165 local terms energy: -81.515838 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -187.342472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.342472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.342472 (E_RNA) where: Base-Base interactions energy: -110.426 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.215 local terms energy: -76.702148 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -137.930627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.930627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.930627 (E_RNA) where: Base-Base interactions energy: -57.327 where: short stacking energy: -52.738 Base-Backbone interact. energy: -0.028 local terms energy: -80.575053 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -9.213 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -127.405362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.405362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.405362 (E_RNA) where: Base-Base interactions energy: -53.498 where: short stacking energy: -35.528 Base-Backbone interact. energy: -0.438 local terms energy: -73.469786 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -105.781007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.781007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.781007 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.120 local terms energy: -66.275129 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -5.576 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -359.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.907857 (E_RNA) where: Base-Base interactions energy: -237.507 where: short stacking energy: -105.145 Base-Backbone interact. energy: -1.178 local terms energy: -121.222985 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.719 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -352.092663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.092663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.092663 (E_RNA) where: Base-Base interactions energy: -234.170 where: short stacking energy: -109.252 Base-Backbone interact. energy: -0.074 local terms energy: -117.848345 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -337.006969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.006969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.006969 (E_RNA) where: Base-Base interactions energy: -232.722 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.095 local terms energy: -104.190048 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -317.510189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.510189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.510189 (E_RNA) where: Base-Base interactions energy: -218.755 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.294 local terms energy: -98.461216 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -318.585919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.585919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.585919 (E_RNA) where: Base-Base interactions energy: -228.785 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.635 local terms energy: -89.165859 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -22.952 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -297.642163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.642163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.642163 (E_RNA) where: Base-Base interactions energy: -214.241 where: short stacking energy: -92.706 Base-Backbone interact. energy: -0.269 local terms energy: -83.131955 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -25.551 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -191.923124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.923124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.923124 (E_RNA) where: Base-Base interactions energy: -105.524 where: short stacking energy: -60.692 Base-Backbone interact. energy: -0.791 local terms energy: -85.608509 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -128.807093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.807093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.807093 (E_RNA) where: Base-Base interactions energy: -64.312 where: short stacking energy: -46.905 Base-Backbone interact. energy: 0.675 local terms energy: -65.169779 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -123.779643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.779643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.779643 (E_RNA) where: Base-Base interactions energy: -42.700 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.044 local terms energy: -81.035177 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -120.536890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.536890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.536890 (E_RNA) where: Base-Base interactions energy: -41.585 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.206 local terms energy: -78.746271 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -349.589060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.589060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.589060 (E_RNA) where: Base-Base interactions energy: -237.885 where: short stacking energy: -108.012 Base-Backbone interact. energy: -1.175 local terms energy: -110.529326 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -33.474 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: 218 Temperature: 0.950000 Total energy: -350.419551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.419551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.419551 (E_RNA) where: Base-Base interactions energy: -236.216 where: short stacking energy: -108.332 Base-Backbone interact. energy: 0.288 local terms energy: -114.491965 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -341.481720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.481720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.481720 (E_RNA) where: Base-Base interactions energy: -234.142 where: short stacking energy: -95.883 Base-Backbone interact. energy: -0.897 local terms energy: -106.442914 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -312.061555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.061555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.061555 (E_RNA) where: Base-Base interactions energy: -207.258 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.701 local terms energy: -104.102262 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -30.550 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: 218 Temperature: 1.100000 Total energy: -297.129596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.129596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.129596 (E_RNA) where: Base-Base interactions energy: -196.832 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.627 local terms energy: -99.670667 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -27.584 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -276.456458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.456458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.456458 (E_RNA) where: Base-Base interactions energy: -184.241 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.101 local terms energy: -92.113858 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -18.199 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -176.964142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.964142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.964142 (E_RNA) where: Base-Base interactions energy: -107.586 where: short stacking energy: -61.128 Base-Backbone interact. energy: -0.298 local terms energy: -69.079815 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -117.072947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.072947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.072947 (E_RNA) where: Base-Base interactions energy: -32.173 where: short stacking energy: -32.173 Base-Backbone interact. energy: 0.016 local terms energy: -84.915370 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -119.728774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.728774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.728774 (E_RNA) where: Base-Base interactions energy: -57.126 where: short stacking energy: -57.150 Base-Backbone interact. energy: 0.494 local terms energy: -63.096741 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -6.637 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -105.626906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.626906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.626906 (E_RNA) where: Base-Base interactions energy: -45.804 where: short stacking energy: -32.517 Base-Backbone interact. energy: -1.077 local terms energy: -58.745326 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -356.652317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.652317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.652317 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.349 local terms energy: -111.337342 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -356.733785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.733785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.733785 (E_RNA) where: Base-Base interactions energy: -245.942 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.012 local terms energy: -110.779619 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -336.433169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.433169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.433169 (E_RNA) where: Base-Base interactions energy: -229.537 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.940 local terms energy: -105.956572 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -314.458511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.458511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.458511 (E_RNA) where: Base-Base interactions energy: -216.541 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.926 local terms energy: -96.990819 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -307.823509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.823509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.823509 (E_RNA) where: Base-Base interactions energy: -203.620 where: short stacking energy: -91.703 Base-Backbone interact. energy: -1.204 local terms energy: -102.999988 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -298.679251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.679251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.679251 (E_RNA) where: Base-Base interactions energy: -213.790 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.097 local terms energy: -84.792197 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -28.977 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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -183.162809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.162809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.162809 (E_RNA) where: Base-Base interactions energy: -113.742 where: short stacking energy: -61.758 Base-Backbone interact. energy: -0.281 local terms energy: -69.139741 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -12.014 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -170.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.683088 (E_RNA) where: Base-Base interactions energy: -85.755 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.130 local terms energy: -84.797815 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -115.223680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.223680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.223680 (E_RNA) where: Base-Base interactions energy: -51.313 where: short stacking energy: -47.981 Base-Backbone interact. energy: -0.879 local terms energy: -63.032489 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -105.091302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.091302 (E_RNA) where: Base-Base interactions energy: -39.194 where: short stacking energy: -34.392 Base-Backbone interact. energy: -0.210 local terms energy: -65.687649 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -355.455966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.455966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.455966 (E_RNA) where: Base-Base interactions energy: -238.830 where: short stacking energy: -101.516 Base-Backbone interact. energy: -0.772 local terms energy: -115.854650 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -346.331979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.331979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.331979 (E_RNA) where: Base-Base interactions energy: -234.736 where: short stacking energy: -102.647 Base-Backbone interact. energy: -1.609 local terms energy: -109.987319 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -342.142169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.142169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.142169 (E_RNA) where: Base-Base interactions energy: -237.210 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.075 local terms energy: -104.857693 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -16.254 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: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -327.326833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.326833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.326833 (E_RNA) where: Base-Base interactions energy: -217.828 where: short stacking energy: -97.119 Base-Backbone interact. energy: -0.213 local terms energy: -109.286084 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -22.586 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -319.177533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.177533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.177533 (E_RNA) where: Base-Base interactions energy: -219.030 where: short stacking energy: -93.689 Base-Backbone interact. energy: 0.117 local terms energy: -100.264573 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -300.370125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.370125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.370125 (E_RNA) where: Base-Base interactions energy: -208.241 where: short stacking energy: -97.473 Base-Backbone interact. energy: -1.277 local terms energy: -90.852351 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -193.118306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.118306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.118306 (E_RNA) where: Base-Base interactions energy: -117.579 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.006 local terms energy: -75.534001 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -209.309320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.309320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.309320 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -67.668 Base-Backbone interact. energy: -0.405 local terms energy: -65.497437 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -13.342 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -108.958442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.958442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.958442 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -40.935 Base-Backbone interact. energy: -0.130 local terms energy: -66.293373 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -102.807712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.807712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.807712 (E_RNA) where: Base-Base interactions energy: -32.621 where: short stacking energy: -32.004 Base-Backbone interact. energy: -0.642 local terms energy: -69.544745 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -4.137 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -353.408777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.408777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.408777 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -105.856 Base-Backbone interact. energy: 2.343 local terms energy: -112.063237 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -29.941 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -344.142617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.142617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.142617 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -89.540 Base-Backbone interact. energy: -0.881 local terms energy: -108.571097 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -342.475116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.475116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.475116 (E_RNA) where: Base-Base interactions energy: -233.853 where: short stacking energy: -107.545 Base-Backbone interact. energy: -0.334 local terms energy: -108.287598 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -320.493686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.493686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.493686 (E_RNA) where: Base-Base interactions energy: -222.014 where: short stacking energy: -101.349 Base-Backbone interact. energy: 0.729 local terms energy: -99.208322 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -23.930 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: -315.940890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.940890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.940890 (E_RNA) where: Base-Base interactions energy: -217.651 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.148 local terms energy: -98.141794 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -304.270272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.270272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.270272 (E_RNA) where: Base-Base interactions energy: -207.061 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.371 local terms energy: -96.838159 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -20.060 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -187.512288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.512288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.512288 (E_RNA) where: Base-Base interactions energy: -97.514 where: short stacking energy: -56.585 Base-Backbone interact. energy: -1.633 local terms energy: -88.365203 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -11.806 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -217.225404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.225404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.225404 (E_RNA) where: Base-Base interactions energy: -123.665 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.003 local terms energy: -93.557936 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -112.307805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.307805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.307805 (E_RNA) where: Base-Base interactions energy: -42.632 where: short stacking energy: -36.264 Base-Backbone interact. energy: -0.086 local terms energy: -69.590585 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -11.178 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -107.032237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.032237 (E_RNA) where: Base-Base interactions energy: -41.947 where: short stacking energy: -34.172 Base-Backbone interact. energy: -0.301 local terms energy: -64.784352 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -352.716394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.716394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.716394 (E_RNA) where: Base-Base interactions energy: -245.870 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.535 local terms energy: -106.311258 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -347.776777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.776777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.776777 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.157 local terms energy: -109.027811 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -328.234103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.234103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.234103 (E_RNA) where: Base-Base interactions energy: -218.484 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.391 local terms energy: -109.359638 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -320.264254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.264254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.264254 (E_RNA) where: Base-Base interactions energy: -214.019 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.529 local terms energy: -105.716223 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -340.784973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.784973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784973 (E_RNA) where: Base-Base interactions energy: -234.300 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.167 local terms energy: -106.318171 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -28.979 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -302.526051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.526051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.526051 (E_RNA) where: Base-Base interactions energy: -204.637 where: short stacking energy: -84.438 Base-Backbone interact. energy: -0.020 local terms energy: -97.868739 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -225.115668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.115668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.115668 (E_RNA) where: Base-Base interactions energy: -133.507 where: short stacking energy: -68.067 Base-Backbone interact. energy: -0.226 local terms energy: -91.383497 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -187.025607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.025607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.025607 (E_RNA) where: Base-Base interactions energy: -114.419 where: short stacking energy: -61.787 Base-Backbone interact. energy: 2.071 local terms energy: -74.678390 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -126.426326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.426326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.426326 (E_RNA) where: Base-Base interactions energy: -64.154 where: short stacking energy: -37.936 Base-Backbone interact. energy: 3.052 local terms energy: -65.324188 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -3.632 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -106.659182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.659182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.659182 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -42.930 Base-Backbone interact. energy: -0.065 local terms energy: -63.664497 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -10.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -350.355497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.355497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.355497 (E_RNA) where: Base-Base interactions energy: -237.320 where: short stacking energy: -99.956 Base-Backbone interact. energy: -1.661 local terms energy: -111.374453 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -348.236303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.236303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236303 (E_RNA) where: Base-Base interactions energy: -242.164 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.267 local terms energy: -105.805757 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -33.565 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: 223 Temperature: 1.000000 Total energy: -346.633042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.633042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.633042 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -114.235 Base-Backbone interact. energy: 0.178 local terms energy: -112.651116 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -334.209048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.209048 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -98.054 Base-Backbone interact. energy: -1.893 local terms energy: -112.432435 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -307.126065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.126065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.126065 (E_RNA) where: Base-Base interactions energy: -209.321 where: short stacking energy: -92.767 Base-Backbone interact. energy: 0.486 local terms energy: -98.290334 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -304.475455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.475455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.475455 (E_RNA) where: Base-Base interactions energy: -206.469 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.082 local terms energy: -97.923811 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -209.935185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.935185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.935185 (E_RNA) where: Base-Base interactions energy: -121.062 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.152 local terms energy: -88.721078 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -159.918794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.918794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.918794 (E_RNA) where: Base-Base interactions energy: -101.561 where: short stacking energy: -56.849 Base-Backbone interact. energy: 1.076 local terms energy: -59.433931 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -1.218 tors. eta vs tors. theta energy: -8.222 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -103.534010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.534010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.534010 (E_RNA) where: Base-Base interactions energy: -47.185 where: short stacking energy: -41.294 Base-Backbone interact. energy: 2.665 local terms energy: -59.014993 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: 1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -92.025538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.025538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.025538 (E_RNA) where: Base-Base interactions energy: -44.266 where: short stacking energy: -31.063 Base-Backbone interact. energy: 1.573 local terms energy: -49.331853 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: 8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -351.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.194340 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -99.756 Base-Backbone interact. energy: -1.255 local terms energy: -115.301076 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -31.207 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -351.131084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.131084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.131084 (E_RNA) where: Base-Base interactions energy: -244.049 where: short stacking energy: -93.197 Base-Backbone interact. energy: -0.126 local terms energy: -106.956390 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -337.827295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.827295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.827295 (E_RNA) where: Base-Base interactions energy: -235.371 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.041 local terms energy: -102.415053 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -340.254336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.254336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254336 (E_RNA) where: Base-Base interactions energy: -226.841 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.409 local terms energy: -113.004394 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -306.130029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.130029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.130029 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -89.593 Base-Backbone interact. energy: 0.334 local terms energy: -96.058540 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -19.351 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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -282.879804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.879804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.879804 (E_RNA) where: Base-Base interactions energy: -196.699 where: short stacking energy: -85.416 Base-Backbone interact. energy: -0.073 local terms energy: -86.107313 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -198.743515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.743515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.743515 (E_RNA) where: Base-Base interactions energy: -125.279 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.179 local terms energy: -73.285764 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -128.760897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.760897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.760897 (E_RNA) where: Base-Base interactions energy: -58.717 where: short stacking energy: -47.560 Base-Backbone interact. energy: -0.622 local terms energy: -69.421785 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -5.040 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: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -105.533016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.533016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.533016 (E_RNA) where: Base-Base interactions energy: -41.931 where: short stacking energy: -33.937 Base-Backbone interact. energy: -0.414 local terms energy: -63.188194 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -100.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.284746 (E_RNA) where: Base-Base interactions energy: -48.383 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.330 local terms energy: -51.571652 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: 6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -351.159494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.159494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.159494 (E_RNA) where: Base-Base interactions energy: -238.198 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.406 local terms energy: -112.555764 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -356.416696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.416696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.416696 (E_RNA) where: Base-Base interactions energy: -247.362 where: short stacking energy: -100.939 Base-Backbone interact. energy: -0.234 local terms energy: -108.820971 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -338.220706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.220706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.220706 (E_RNA) where: Base-Base interactions energy: -236.553 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.981 local terms energy: -100.686091 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -312.835863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.835863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.835863 (E_RNA) where: Base-Base interactions energy: -210.611 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.181 local terms energy: -102.044041 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -327.256098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.256098 (E_RNA) where: Base-Base interactions energy: -227.173 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.469 local terms energy: -99.613665 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -28.799 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -247.244539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.244539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.244539 (E_RNA) where: Base-Base interactions energy: -162.205 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.205 local terms energy: -84.834125 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -205.004708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.004708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.004708 (E_RNA) where: Base-Base interactions energy: -128.009 where: short stacking energy: -68.823 Base-Backbone interact. energy: -0.176 local terms energy: -76.819928 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -13.318 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: 225 Temperature: 1.250000 Total energy: -113.139158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.139158 (E_RNA) where: Base-Base interactions energy: -48.082 where: short stacking energy: -36.155 Base-Backbone interact. energy: -0.307 local terms energy: -64.750278 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -116.227607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.227607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.227607 (E_RNA) where: Base-Base interactions energy: -45.640 where: short stacking energy: -43.160 Base-Backbone interact. energy: 0.980 local terms energy: -71.567241 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.605 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: 225 Temperature: 1.350000 Total energy: -105.577483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.577483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.577483 (E_RNA) where: Base-Base interactions energy: -42.911 where: short stacking energy: -33.771 Base-Backbone interact. energy: -0.266 local terms energy: -62.400439 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -360.699193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.699193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.699193 (E_RNA) where: Base-Base interactions energy: -245.007 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.836 local terms energy: -114.856513 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -32.032 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -345.518106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.518106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.518106 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -109.748 Base-Backbone interact. energy: -2.616 local terms energy: -108.874962 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -30.752 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: 226 Temperature: 1.000000 Total energy: -316.384057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.384057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.384057 (E_RNA) where: Base-Base interactions energy: -210.622 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.217 local terms energy: -105.544208 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -27.643 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -338.097547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.097547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.097547 (E_RNA) where: Base-Base interactions energy: -229.044 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.469 local terms energy: -108.584213 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -320.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.122709 (E_RNA) where: Base-Base interactions energy: -222.319 where: short stacking energy: -90.828 Base-Backbone interact. energy: -1.028 local terms energy: -96.774877 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -294.418356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.418356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.418356 (E_RNA) where: Base-Base interactions energy: -201.697 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.091 local terms energy: -92.630418 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -209.632139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.632139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.632139 (E_RNA) where: Base-Base interactions energy: -124.470 where: short stacking energy: -70.179 Base-Backbone interact. energy: -0.079 local terms energy: -85.083872 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -124.211760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.211760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.211760 (E_RNA) where: Base-Base interactions energy: -57.412 where: short stacking energy: -48.529 Base-Backbone interact. energy: -0.125 local terms energy: -66.674200 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -114.275239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.275239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.275239 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -35.702 Base-Backbone interact. energy: -0.157 local terms energy: -76.068973 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -110.761224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.761224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.761224 (E_RNA) where: Base-Base interactions energy: -49.930 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.661 local terms energy: -60.170158 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -351.650467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.650467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.650467 (E_RNA) where: Base-Base interactions energy: -243.213 where: short stacking energy: -112.975 Base-Backbone interact. energy: -0.043 local terms energy: -108.394602 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -346.060025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.060025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.060025 (E_RNA) where: Base-Base interactions energy: -231.587 where: short stacking energy: -106.131 Base-Backbone interact. energy: -0.714 local terms energy: -113.758949 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -34.252 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -315.048403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.048403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.048403 (E_RNA) where: Base-Base interactions energy: -215.648 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.038 local terms energy: -99.361892 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -329.874199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.874199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.874199 (E_RNA) where: Base-Base interactions energy: -220.637 where: short stacking energy: -94.418 Base-Backbone interact. energy: -1.228 local terms energy: -108.008619 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -336.700070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.700070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.700070 (E_RNA) where: Base-Base interactions energy: -235.606 where: short stacking energy: -106.969 Base-Backbone interact. energy: -0.110 local terms energy: -100.984671 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -32.696 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -306.521929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.521929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.521929 (E_RNA) where: Base-Base interactions energy: -213.808 where: short stacking energy: -78.619 Base-Backbone interact. energy: 0.834 local terms energy: -93.547949 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -182.023480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.023480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.023480 (E_RNA) where: Base-Base interactions energy: -115.552 where: short stacking energy: -63.793 Base-Backbone interact. energy: 0.128 local terms energy: -66.600150 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -122.240140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.240140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.240140 (E_RNA) where: Base-Base interactions energy: -59.211 where: short stacking energy: -47.949 Base-Backbone interact. energy: 1.091 local terms energy: -64.120323 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -116.250415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.250415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.250415 (E_RNA) where: Base-Base interactions energy: -55.447 where: short stacking energy: -40.833 Base-Backbone interact. energy: 0.590 local terms energy: -61.393602 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -159.132600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.132600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.132600 (E_RNA) where: Base-Base interactions energy: -99.655 where: short stacking energy: -60.413 Base-Backbone interact. energy: -0.308 local terms energy: -59.169505 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -353.771047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.771047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.771047 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.167 local terms energy: -104.377755 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -356.840384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.840384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.840384 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -112.062 Base-Backbone interact. energy: -0.316 local terms energy: -116.747426 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -340.896826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.896826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.896826 (E_RNA) where: Base-Base interactions energy: -237.121 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.747 local terms energy: -103.028373 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -298.810587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.810587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.810587 (E_RNA) where: Base-Base interactions energy: -206.221 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.028 local terms energy: -92.561549 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -26.270 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: 228 Temperature: 1.100000 Total energy: -291.367310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.367310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.367310 (E_RNA) where: Base-Base interactions energy: -193.287 where: short stacking energy: -83.117 Base-Backbone interact. energy: -0.235 local terms energy: -97.845117 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -22.832 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -315.766217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.766217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.766217 (E_RNA) where: Base-Base interactions energy: -223.919 where: short stacking energy: -98.774 Base-Backbone interact. energy: -0.992 local terms energy: -90.855888 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -126.035272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.035272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.035272 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -46.223 Base-Backbone interact. energy: -0.282 local terms energy: -77.528002 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -169.981867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.981867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.981867 (E_RNA) where: Base-Base interactions energy: -94.790 where: short stacking energy: -57.567 Base-Backbone interact. energy: 1.268 local terms energy: -76.459481 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -118.090227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.090227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.090227 (E_RNA) where: Base-Base interactions energy: -58.883 where: short stacking energy: -48.830 Base-Backbone interact. energy: -0.181 local terms energy: -59.026009 where: bonds (distance) C4'-P energy: -0.877 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.448 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: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -110.783608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.783608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.783608 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.664 local terms energy: -62.762809 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -355.602768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.602768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.602768 (E_RNA) where: Base-Base interactions energy: -236.153 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.339 local terms energy: -119.111288 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -31.544 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -358.662067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.662067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.662067 (E_RNA) where: Base-Base interactions energy: -241.244 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.307 local terms energy: -117.111443 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -342.246324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.246324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.246324 (E_RNA) where: Base-Base interactions energy: -235.499 where: short stacking energy: -110.456 Base-Backbone interact. energy: -0.614 local terms energy: -106.132868 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -300.097254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.097254 (E_RNA) where: Base-Base interactions energy: -200.361 where: short stacking energy: -93.587 Base-Backbone interact. energy: 1.096 local terms energy: -100.832128 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -299.923471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.923471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.923471 (E_RNA) where: Base-Base interactions energy: -205.604 where: short stacking energy: -90.747 Base-Backbone interact. energy: -1.155 local terms energy: -93.163918 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -322.146172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.146172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.146172 (E_RNA) where: Base-Base interactions energy: -222.042 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.182 local terms energy: -99.922579 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.510 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -126.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.913134 (E_RNA) where: Base-Base interactions energy: -52.168 where: short stacking energy: -52.168 Base-Backbone interact. energy: 0.930 local terms energy: -75.674980 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -155.045714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.045714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.045714 (E_RNA) where: Base-Base interactions energy: -80.738 where: short stacking energy: -46.776 Base-Backbone interact. energy: -0.395 local terms energy: -73.912700 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -111.721404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.721404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.721404 (E_RNA) where: Base-Base interactions energy: -46.133 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.233 local terms energy: -65.355221 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -12.951 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: 229 Temperature: 1.350000 Total energy: -104.345742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.345742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.345742 (E_RNA) where: Base-Base interactions energy: -37.705 where: short stacking energy: -37.031 Base-Backbone interact. energy: 0.134 local terms energy: -66.774557 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -355.231533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.231533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.231533 (E_RNA) where: Base-Base interactions energy: -241.424 where: short stacking energy: -109.111 Base-Backbone interact. energy: -0.168 local terms energy: -113.639845 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -349.814642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.814642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.814642 (E_RNA) where: Base-Base interactions energy: -233.562 where: short stacking energy: -104.270 Base-Backbone interact. energy: 0.428 local terms energy: -116.680741 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -349.689603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.689603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.689603 (E_RNA) where: Base-Base interactions energy: -237.092 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.815 local terms energy: -111.782801 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -302.679835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.679835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.679835 (E_RNA) where: Base-Base interactions energy: -205.554 where: short stacking energy: -80.267 Base-Backbone interact. energy: -0.661 local terms energy: -96.464980 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -18.849 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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -319.200929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.200929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.200929 (E_RNA) where: Base-Base interactions energy: -221.496 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.481 local terms energy: -97.224015 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -282.970997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.970997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.970997 (E_RNA) where: Base-Base interactions energy: -181.958 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.645 local terms energy: -100.367752 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -22.639 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: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -178.637006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.637006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.637006 (E_RNA) where: Base-Base interactions energy: -97.488 where: short stacking energy: -53.542 Base-Backbone interact. energy: -0.573 local terms energy: -80.575504 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -123.159696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.159696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.159696 (E_RNA) where: Base-Base interactions energy: -50.540 where: short stacking energy: -50.540 Base-Backbone interact. energy: 0.006 local terms energy: -72.625232 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -134.444570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.444570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.444570 (E_RNA) where: Base-Base interactions energy: -57.269 where: short stacking energy: -54.102 Base-Backbone interact. energy: 1.207 local terms energy: -78.382399 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -16.035 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: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -109.889346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.889346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.889346 (E_RNA) where: Base-Base interactions energy: -42.478 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.273 local terms energy: -67.138702 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -353.845342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.845342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.845342 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.327 local terms energy: -109.067624 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -25.855 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -339.916367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.916367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.916367 (E_RNA) where: Base-Base interactions energy: -238.000 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.305 local terms energy: -101.610811 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -337.533970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.533970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.533970 (E_RNA) where: Base-Base interactions energy: -228.609 where: short stacking energy: -110.364 Base-Backbone interact. energy: -0.095 local terms energy: -108.829308 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -323.361619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.361619 (E_RNA) where: Base-Base interactions energy: -220.985 where: short stacking energy: -100.504 Base-Backbone interact. energy: -0.335 local terms energy: -102.041454 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -306.153254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.153254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.153254 (E_RNA) where: Base-Base interactions energy: -214.119 where: short stacking energy: -89.629 Base-Backbone interact. energy: -0.025 local terms energy: -92.009363 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -284.161724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.161724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.161724 (E_RNA) where: Base-Base interactions energy: -186.145 where: short stacking energy: -85.645 Base-Backbone interact. energy: 0.507 local terms energy: -98.523534 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -18.706 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -212.410148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.410148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.410148 (E_RNA) where: Base-Base interactions energy: -131.626 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.473 local terms energy: -80.311584 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -15.743 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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -131.301671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.301671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.301671 (E_RNA) where: Base-Base interactions energy: -65.158 where: short stacking energy: -56.229 Base-Backbone interact. energy: -0.273 local terms energy: -65.871237 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -113.982458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.982458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.982458 (E_RNA) where: Base-Base interactions energy: -43.904 where: short stacking energy: -43.756 Base-Backbone interact. energy: -0.244 local terms energy: -69.834265 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -12.895 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -110.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.423745 (E_RNA) where: Base-Base interactions energy: -45.364 where: short stacking energy: -45.364 Base-Backbone interact. energy: 0.852 local terms energy: -65.912034 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -353.402508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.402508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.402508 (E_RNA) where: Base-Base interactions energy: -241.116 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.007 local terms energy: -112.279624 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -31.996 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -356.152626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.152626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.152626 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.000 local terms energy: -119.050282 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -33.244 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: 232 Temperature: 1.000000 Total energy: -336.987280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.987280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987280 (E_RNA) where: Base-Base interactions energy: -225.267 where: short stacking energy: -105.928 Base-Backbone interact. energy: -0.027 local terms energy: -111.692806 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -33.173 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -340.277925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.277925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.277925 (E_RNA) where: Base-Base interactions energy: -226.229 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.121 local terms energy: -113.927808 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -307.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798936 (E_RNA) where: Base-Base interactions energy: -216.125 where: short stacking energy: -96.633 Base-Backbone interact. energy: 0.323 local terms energy: -91.996978 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -287.147601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.147601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.147601 (E_RNA) where: Base-Base interactions energy: -209.633 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.052 local terms energy: -77.462382 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -25.694 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -208.257709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.257709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.257709 (E_RNA) where: Base-Base interactions energy: -127.895 where: short stacking energy: -67.755 Base-Backbone interact. energy: -0.095 local terms energy: -80.267111 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -142.831021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.831021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.831021 (E_RNA) where: Base-Base interactions energy: -69.431 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.059 local terms energy: -73.341047 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -113.863467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.863467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.863467 (E_RNA) where: Base-Base interactions energy: -50.803 where: short stacking energy: -50.803 Base-Backbone interact. energy: -0.151 local terms energy: -62.909225 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -99.126665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.126665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.126665 (E_RNA) where: Base-Base interactions energy: -32.174 where: short stacking energy: -32.174 Base-Backbone interact. energy: -0.094 local terms energy: -66.858809 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -341.616499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.616499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.616499 (E_RNA) where: Base-Base interactions energy: -230.590 where: short stacking energy: -98.124 Base-Backbone interact. energy: -1.083 local terms energy: -109.942833 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -25.921 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -355.547139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.547139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.547139 (E_RNA) where: Base-Base interactions energy: -243.449 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.689 local terms energy: -111.409213 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -331.302790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.302790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.302790 (E_RNA) where: Base-Base interactions energy: -230.499 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.644 local terms energy: -100.160118 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -349.907694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.907694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.907694 (E_RNA) where: Base-Base interactions energy: -238.779 where: short stacking energy: -115.889 Base-Backbone interact. energy: -1.169 local terms energy: -109.959145 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -300.774366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.774366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.774366 (E_RNA) where: Base-Base interactions energy: -201.446 where: short stacking energy: -90.095 Base-Backbone interact. energy: -0.015 local terms energy: -99.313765 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -305.727373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.727373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.727373 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.357 local terms energy: -98.823595 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -191.418899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.418899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.418899 (E_RNA) where: Base-Base interactions energy: -110.807 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.159 local terms energy: -80.452002 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -145.313562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.313562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.313562 (E_RNA) where: Base-Base interactions energy: -77.266 where: short stacking energy: -50.390 Base-Backbone interact. energy: 1.570 local terms energy: -69.618049 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -8.735 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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -106.098438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.098438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.098438 (E_RNA) where: Base-Base interactions energy: -41.892 where: short stacking energy: -26.316 Base-Backbone interact. energy: -2.304 local terms energy: -61.903263 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: 4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -98.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.508605 (E_RNA) where: Base-Base interactions energy: -33.519 where: short stacking energy: -23.147 Base-Backbone interact. energy: 0.171 local terms energy: -65.160005 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -8.507 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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -360.361339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.361339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.361339 (E_RNA) where: Base-Base interactions energy: -250.147 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.560 local terms energy: -109.654708 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -356.765287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.765287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.765287 (E_RNA) where: Base-Base interactions energy: -238.123 where: short stacking energy: -109.431 Base-Backbone interact. energy: -1.269 local terms energy: -117.373436 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -345.110088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.110088 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -103.811 Base-Backbone interact. energy: -0.690 local terms energy: -110.803042 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -327.741296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.741296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.741296 (E_RNA) where: Base-Base interactions energy: -230.485 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.383 local terms energy: -96.872866 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -311.078829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.078829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.078829 (E_RNA) where: Base-Base interactions energy: -211.956 where: short stacking energy: -91.031 Base-Backbone interact. energy: -1.242 local terms energy: -97.880095 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -20.843 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -304.109219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.109219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.109219 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.113 local terms energy: -85.971322 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -23.021 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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -169.952251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.952251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.952251 (E_RNA) where: Base-Base interactions energy: -100.516 where: short stacking energy: -52.476 Base-Backbone interact. energy: -0.631 local terms energy: -68.805133 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -6.333 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -122.520656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.520656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.520656 (E_RNA) where: Base-Base interactions energy: -55.093 where: short stacking energy: -38.753 Base-Backbone interact. energy: -0.714 local terms energy: -66.713857 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -6.852 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -116.388404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.388404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.388404 (E_RNA) where: Base-Base interactions energy: -56.823 where: short stacking energy: -39.421 Base-Backbone interact. energy: -0.228 local terms energy: -59.337811 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -0.939 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -106.305283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.305283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.305283 (E_RNA) where: Base-Base interactions energy: -35.652 where: short stacking energy: -35.652 Base-Backbone interact. energy: -0.180 local terms energy: -70.472846 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -365.079566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.079566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.079566 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.888 local terms energy: -124.682869 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -342.174102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.174102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.174102 (E_RNA) where: Base-Base interactions energy: -236.502 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.307 local terms energy: -105.365758 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -31.143 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -337.560044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.560044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.560044 (E_RNA) where: Base-Base interactions energy: -224.605 where: short stacking energy: -102.245 Base-Backbone interact. energy: -1.674 local terms energy: -111.280790 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -329.407305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.407305 (E_RNA) where: Base-Base interactions energy: -226.922 where: short stacking energy: -107.827 Base-Backbone interact. energy: 0.746 local terms energy: -103.231850 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -302.367780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.367780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.367780 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.637 local terms energy: -101.837929 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -25.332 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: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -309.810864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.810864 (E_RNA) where: Base-Base interactions energy: -202.747 where: short stacking energy: -97.469 Base-Backbone interact. energy: -0.641 local terms energy: -106.423016 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -24.361 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -190.747719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.747719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.747719 (E_RNA) where: Base-Base interactions energy: -111.016 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.318 local terms energy: -79.414023 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -18.560 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -119.933575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.933575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.933575 (E_RNA) where: Base-Base interactions energy: -51.486 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.299 local terms energy: -68.148908 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -2.504 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: 235 Temperature: 1.300000 Total energy: -117.573587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.573587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.573587 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -45.955 Base-Backbone interact. energy: -0.220 local terms energy: -70.104158 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -103.753477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.753477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.753477 (E_RNA) where: Base-Base interactions energy: -37.030 where: short stacking energy: -37.030 Base-Backbone interact. energy: -0.020 local terms energy: -66.704005 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -357.509602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.509602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.509602 (E_RNA) where: Base-Base interactions energy: -249.039 where: short stacking energy: -110.670 Base-Backbone interact. energy: -0.000 local terms energy: -108.469969 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -32.014 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -352.205751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.205751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.205751 (E_RNA) where: Base-Base interactions energy: -246.044 where: short stacking energy: -110.499 Base-Backbone interact. energy: -2.525 local terms energy: -103.635993 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -334.823518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.823518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.823518 (E_RNA) where: Base-Base interactions energy: -225.703 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.295 local terms energy: -108.826380 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -336.847005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.847005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.847005 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.190 local terms energy: -104.295260 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -284.073957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.073957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.073957 (E_RNA) where: Base-Base interactions energy: -191.029 where: short stacking energy: -79.831 Base-Backbone interact. energy: 0.772 local terms energy: -93.816966 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -295.607445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.607445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607445 (E_RNA) where: Base-Base interactions energy: -211.819 where: short stacking energy: -94.584 Base-Backbone interact. energy: -1.967 local terms energy: -81.821184 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -152.994946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.994946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.994946 (E_RNA) where: Base-Base interactions energy: -87.922 where: short stacking energy: -61.999 Base-Backbone interact. energy: 0.273 local terms energy: -65.345396 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -127.882054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.882054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.882054 (E_RNA) where: Base-Base interactions energy: -59.029 where: short stacking energy: -59.029 Base-Backbone interact. energy: -0.003 local terms energy: -68.850008 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -111.839705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.839705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.839705 (E_RNA) where: Base-Base interactions energy: -51.470 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.277 local terms energy: -60.092632 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -98.016352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.016352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.016352 (E_RNA) where: Base-Base interactions energy: -39.427 where: short stacking energy: -37.717 Base-Backbone interact. energy: -0.370 local terms energy: -58.219399 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -348.584545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.584545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.584545 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -111.253 Base-Backbone interact. energy: -1.024 local terms energy: -113.907931 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -355.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.969874 (E_RNA) where: Base-Base interactions energy: -245.641 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.004 local terms energy: -110.324912 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -332.781699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.781699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.781699 (E_RNA) where: Base-Base interactions energy: -227.662 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.401 local terms energy: -104.718950 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -29.159 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: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -317.259066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.259066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.259066 (E_RNA) where: Base-Base interactions energy: -214.393 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.147 local terms energy: -102.718293 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -335.424021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.424021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.424021 (E_RNA) where: Base-Base interactions energy: -220.614 where: short stacking energy: -103.938 Base-Backbone interact. energy: -1.582 local terms energy: -113.228076 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -301.071471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.071471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.071471 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -94.263 Base-Backbone interact. energy: -1.495 local terms energy: -88.827495 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -23.686 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -128.801547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.801547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.801547 (E_RNA) where: Base-Base interactions energy: -58.703 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.323 local terms energy: -69.775600 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -124.575041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.575041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.575041 (E_RNA) where: Base-Base interactions energy: -53.012 where: short stacking energy: -40.144 Base-Backbone interact. energy: -0.318 local terms energy: -71.244951 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -112.262164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.262164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.262164 (E_RNA) where: Base-Base interactions energy: -47.888 where: short stacking energy: -46.232 Base-Backbone interact. energy: 1.732 local terms energy: -66.106084 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -10.811 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: 237 Temperature: 1.350000 Total energy: -105.446888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.446888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.446888 (E_RNA) where: Base-Base interactions energy: -46.388 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.182 local terms energy: -58.877461 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -9.082 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -358.641044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.641044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.641044 (E_RNA) where: Base-Base interactions energy: -237.813 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.595 local terms energy: -120.233778 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -349.243957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.243957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.243957 (E_RNA) where: Base-Base interactions energy: -246.055 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.653 local terms energy: -102.536006 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -334.776141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.776141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.776141 (E_RNA) where: Base-Base interactions energy: -234.385 where: short stacking energy: -101.013 Base-Backbone interact. energy: -0.041 local terms energy: -100.349884 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -299.072443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.072443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.072443 (E_RNA) where: Base-Base interactions energy: -207.147 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.177 local terms energy: -91.748432 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -316.577757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.577757 (E_RNA) where: Base-Base interactions energy: -223.091 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.331 local terms energy: -93.155497 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -333.123001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.123001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.123001 (E_RNA) where: Base-Base interactions energy: -222.286 where: short stacking energy: -105.813 Base-Backbone interact. energy: -2.218 local terms energy: -108.618047 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -119.556412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.556412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.556412 (E_RNA) where: Base-Base interactions energy: -51.026 where: short stacking energy: -42.657 Base-Backbone interact. energy: -1.357 local terms energy: -67.173437 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -4.880 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -147.098233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.098233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.098233 (E_RNA) where: Base-Base interactions energy: -80.148 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.864 local terms energy: -67.814280 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -109.158337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.158337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.158337 (E_RNA) where: Base-Base interactions energy: -42.116 where: short stacking energy: -28.508 Base-Backbone interact. energy: -1.563 local terms energy: -65.479547 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -104.170346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.170346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.170346 (E_RNA) where: Base-Base interactions energy: -41.064 where: short stacking energy: -41.064 Base-Backbone interact. energy: 0.550 local terms energy: -63.656077 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -5.565 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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -357.435951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.435951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.435951 (E_RNA) where: Base-Base interactions energy: -242.983 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.001 local terms energy: -114.452070 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -31.772 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -351.712225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.712225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.712225 (E_RNA) where: Base-Base interactions energy: -234.068 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.202 local terms energy: -117.442024 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -339.330280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.330280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.330280 (E_RNA) where: Base-Base interactions energy: -228.468 where: short stacking energy: -104.250 Base-Backbone interact. energy: -0.325 local terms energy: -110.537829 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -308.907298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.907298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.907298 (E_RNA) where: Base-Base interactions energy: -213.896 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.105 local terms energy: -94.905731 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -29.827 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -299.355615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.355615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.355615 (E_RNA) where: Base-Base interactions energy: -206.079 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.432 local terms energy: -92.845214 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -21.284 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: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -318.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.186052 (E_RNA) where: Base-Base interactions energy: -214.615 where: short stacking energy: -98.525 Base-Backbone interact. energy: -0.118 local terms energy: -103.452935 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -126.329440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.329440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.329440 (E_RNA) where: Base-Base interactions energy: -47.720 where: short stacking energy: -47.720 Base-Backbone interact. energy: -1.939 local terms energy: -76.670312 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -4.137 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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -147.757319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.757319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.757319 (E_RNA) where: Base-Base interactions energy: -94.094 where: short stacking energy: -50.373 Base-Backbone interact. energy: -0.464 local terms energy: -53.198444 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -116.666121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.666121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.666121 (E_RNA) where: Base-Base interactions energy: -50.676 where: short stacking energy: -30.982 Base-Backbone interact. energy: -0.380 local terms energy: -65.610246 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: 2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -118.220681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.220681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.220681 (E_RNA) where: Base-Base interactions energy: -54.308 where: short stacking energy: -53.510 Base-Backbone interact. energy: 0.135 local terms energy: -64.047932 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -356.782704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.782704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.782704 (E_RNA) where: Base-Base interactions energy: -244.269 where: short stacking energy: -113.118 Base-Backbone interact. energy: -1.569 local terms energy: -110.944834 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -351.562830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.562830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.562830 (E_RNA) where: Base-Base interactions energy: -239.975 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.578 local terms energy: -111.009618 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -30.569 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -346.212187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.212187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.212187 (E_RNA) where: Base-Base interactions energy: -232.851 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.020 local terms energy: -113.340783 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -302.785206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.785206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.785206 (E_RNA) where: Base-Base interactions energy: -210.351 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.494 local terms energy: -91.940199 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -341.850336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.850336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.850336 (E_RNA) where: Base-Base interactions energy: -239.964 where: short stacking energy: -105.443 Base-Backbone interact. energy: -0.182 local terms energy: -101.704396 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -254.221888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.221888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.221888 (E_RNA) where: Base-Base interactions energy: -150.906 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.046 local terms energy: -103.270540 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -22.325 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -160.120728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.120728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.120728 (E_RNA) where: Base-Base interactions energy: -86.334 where: short stacking energy: -47.187 Base-Backbone interact. energy: -0.333 local terms energy: -73.453748 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -112.905143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.905143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.905143 (E_RNA) where: Base-Base interactions energy: -47.342 where: short stacking energy: -26.684 Base-Backbone interact. energy: -1.047 local terms energy: -64.516174 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -117.809583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.809583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.809583 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -48.754 Base-Backbone interact. energy: -0.118 local terms energy: -68.856361 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -134.756468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.756468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.756468 (E_RNA) where: Base-Base interactions energy: -84.719 where: short stacking energy: -42.564 Base-Backbone interact. energy: -0.152 local terms energy: -49.885648 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -5.351 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -5.502 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -352.359511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.359511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.359511 (E_RNA) where: Base-Base interactions energy: -247.501 where: short stacking energy: -110.093 Base-Backbone interact. energy: -1.135 local terms energy: -103.723870 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -344.022996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.022996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.022996 (E_RNA) where: Base-Base interactions energy: -236.160 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.630 local terms energy: -107.232943 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -357.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.185302 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -112.876 Base-Backbone interact. energy: -0.001 local terms energy: -118.330525 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -330.854846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.854846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.854846 (E_RNA) where: Base-Base interactions energy: -218.274 where: short stacking energy: -97.881 Base-Backbone interact. energy: 0.264 local terms energy: -112.844287 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -297.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.805216 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -94.243 Base-Backbone interact. energy: -1.538 local terms energy: -101.444533 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.390 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -248.222737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.222737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.222737 (E_RNA) where: Base-Base interactions energy: -160.918 where: short stacking energy: -79.075 Base-Backbone interact. energy: -0.057 local terms energy: -87.247952 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -206.417512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.417512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.417512 (E_RNA) where: Base-Base interactions energy: -118.573 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.156 local terms energy: -87.689182 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -130.127843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.127843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.127843 (E_RNA) where: Base-Base interactions energy: -65.743 where: short stacking energy: -46.805 Base-Backbone interact. energy: 0.240 local terms energy: -64.625145 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -133.409434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.409434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.409434 (E_RNA) where: Base-Base interactions energy: -69.465 where: short stacking energy: -39.562 Base-Backbone interact. energy: -0.270 local terms energy: -63.674123 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.505 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: 241 Temperature: 1.350000 Total energy: -149.014418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.014418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.014418 (E_RNA) where: Base-Base interactions energy: -82.873 where: short stacking energy: -48.489 Base-Backbone interact. energy: -0.156 local terms energy: -65.985967 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -5.821 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -345.913959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.913959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.913959 (E_RNA) where: Base-Base interactions energy: -233.325 where: short stacking energy: -101.966 Base-Backbone interact. energy: 0.471 local terms energy: -113.059701 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -327.720575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.720575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.720575 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -90.809 Base-Backbone interact. energy: -1.353 local terms energy: -111.943566 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -349.804518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.804518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.804518 (E_RNA) where: Base-Base interactions energy: -242.545 where: short stacking energy: -114.811 Base-Backbone interact. energy: -1.052 local terms energy: -106.207677 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -329.905945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.905945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.905945 (E_RNA) where: Base-Base interactions energy: -229.485 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.936 local terms energy: -99.484738 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -303.405927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.405927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.405927 (E_RNA) where: Base-Base interactions energy: -210.530 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.157 local terms energy: -92.718894 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -248.054847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.054847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.054847 (E_RNA) where: Base-Base interactions energy: -166.761 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.142 local terms energy: -81.151177 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -122.523106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.523106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.523106 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -30.753 Base-Backbone interact. energy: -0.274 local terms energy: -76.160504 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -176.280777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.280777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.280777 (E_RNA) where: Base-Base interactions energy: -89.125 where: short stacking energy: -46.711 Base-Backbone interact. energy: 1.330 local terms energy: -88.485516 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -106.721079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.721079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.721079 (E_RNA) where: Base-Base interactions energy: -37.817 where: short stacking energy: -34.434 Base-Backbone interact. energy: -0.616 local terms energy: -68.287501 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: 3.975 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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -108.337522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.337522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.337522 (E_RNA) where: Base-Base interactions energy: -39.717 where: short stacking energy: -31.110 Base-Backbone interact. energy: 0.987 local terms energy: -69.607977 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -350.905661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.905661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.905661 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -108.435 Base-Backbone interact. energy: -0.329 local terms energy: -112.081891 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -351.581768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.581768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.581768 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -106.693 Base-Backbone interact. energy: -0.808 local terms energy: -106.562765 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -347.393112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.393112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.393112 (E_RNA) where: Base-Base interactions energy: -235.216 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.791 local terms energy: -111.385706 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -301.364224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.364224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.364224 (E_RNA) where: Base-Base interactions energy: -211.903 where: short stacking energy: -93.705 Base-Backbone interact. energy: 2.563 local terms energy: -92.024267 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -331.559098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.559098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.559098 (E_RNA) where: Base-Base interactions energy: -221.034 where: short stacking energy: -93.344 Base-Backbone interact. energy: -1.757 local terms energy: -108.768112 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -244.307954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.307954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.307954 (E_RNA) where: Base-Base interactions energy: -158.794 where: short stacking energy: -78.808 Base-Backbone interact. energy: 0.240 local terms energy: -85.753729 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -122.472068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.472068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.472068 (E_RNA) where: Base-Base interactions energy: -53.135 where: short stacking energy: -53.126 Base-Backbone interact. energy: 0.203 local terms energy: -69.539928 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -155.511042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.511042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.511042 (E_RNA) where: Base-Base interactions energy: -72.023 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.189 local terms energy: -83.298687 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -145.642449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.642449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.642449 (E_RNA) where: Base-Base interactions energy: -80.040 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.162 local terms energy: -65.440202 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: 1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -96.340563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.340563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.340563 (E_RNA) where: Base-Base interactions energy: -32.038 where: short stacking energy: -30.596 Base-Backbone interact. energy: -0.344 local terms energy: -63.959018 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -341.645311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.645311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.645311 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.069 local terms energy: -106.714042 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -350.470993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.470993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.470993 (E_RNA) where: Base-Base interactions energy: -239.188 where: short stacking energy: -105.128 Base-Backbone interact. energy: -0.053 local terms energy: -111.230104 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -344.761980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.761980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.761980 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -91.172 Base-Backbone interact. energy: -1.130 local terms energy: -112.986187 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -24.208 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: 244 Temperature: 1.050000 Total energy: -314.687883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.687883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.687883 (E_RNA) where: Base-Base interactions energy: -217.452 where: short stacking energy: -84.955 Base-Backbone interact. energy: -1.314 local terms energy: -95.921349 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -328.304507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.304507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.304507 (E_RNA) where: Base-Base interactions energy: -230.642 where: short stacking energy: -96.954 Base-Backbone interact. energy: 0.251 local terms energy: -97.913094 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -251.178261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.178261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.178261 (E_RNA) where: Base-Base interactions energy: -159.712 where: short stacking energy: -85.220 Base-Backbone interact. energy: -0.892 local terms energy: -90.574457 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -120.845491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.845491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.845491 (E_RNA) where: Base-Base interactions energy: -52.844 where: short stacking energy: -52.286 Base-Backbone interact. energy: -0.132 local terms energy: -67.868934 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -11.771 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: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -132.396485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.396485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.396485 (E_RNA) where: Base-Base interactions energy: -71.212 where: short stacking energy: -44.334 Base-Backbone interact. energy: 0.005 local terms energy: -61.189066 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -112.593741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.593741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.593741 (E_RNA) where: Base-Base interactions energy: -38.801 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.156 local terms energy: -73.636955 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -117.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.209774 (E_RNA) where: Base-Base interactions energy: -65.390 where: short stacking energy: -46.692 Base-Backbone interact. energy: -0.159 local terms energy: -51.660686 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -351.290762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.290762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.290762 (E_RNA) where: Base-Base interactions energy: -237.399 where: short stacking energy: -104.836 Base-Backbone interact. energy: -1.881 local terms energy: -112.010609 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -29.292 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -350.074335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.074335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.074335 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -106.377 Base-Backbone interact. energy: -1.089 local terms energy: -105.648314 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -350.198747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.198747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.198747 (E_RNA) where: Base-Base interactions energy: -240.407 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.316 local terms energy: -109.475858 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -339.123290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.123290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.123290 (E_RNA) where: Base-Base interactions energy: -237.226 where: short stacking energy: -107.190 Base-Backbone interact. energy: -1.964 local terms energy: -99.933822 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -298.814085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.814085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.814085 (E_RNA) where: Base-Base interactions energy: -198.671 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.118 local terms energy: -100.024384 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -244.910815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.910815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.910815 (E_RNA) where: Base-Base interactions energy: -161.957 where: short stacking energy: -75.418 Base-Backbone interact. energy: -0.191 local terms energy: -82.763069 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -119.976440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.976440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.976440 (E_RNA) where: Base-Base interactions energy: -44.838 where: short stacking energy: -41.405 Base-Backbone interact. energy: 0.580 local terms energy: -75.719342 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -126.535739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.535739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.535739 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -30.811 Base-Backbone interact. energy: -0.177 local terms energy: -67.785570 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -108.300764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.300764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.300764 (E_RNA) where: Base-Base interactions energy: -27.054 where: short stacking energy: -27.054 Base-Backbone interact. energy: -0.014 local terms energy: -81.232615 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -106.386948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.386948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.386948 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -26.390 Base-Backbone interact. energy: 0.239 local terms energy: -65.343820 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -355.579172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.579172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.579172 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -104.297 Base-Backbone interact. energy: -0.292 local terms energy: -105.968383 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -32.867 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -346.973996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.973996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.973996 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -105.373 Base-Backbone interact. energy: -0.874 local terms energy: -110.341517 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -347.050368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.050368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.050368 (E_RNA) where: Base-Base interactions energy: -238.840 where: short stacking energy: -109.824 Base-Backbone interact. energy: -1.730 local terms energy: -106.480949 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -31.258 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -334.063310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.063310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.063310 (E_RNA) where: Base-Base interactions energy: -230.787 where: short stacking energy: -95.638 Base-Backbone interact. energy: -1.522 local terms energy: -101.754233 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -299.576519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.576519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.576519 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.065 local terms energy: -96.306586 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -257.700693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.700693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.700693 (E_RNA) where: Base-Base interactions energy: -166.562 where: short stacking energy: -85.672 Base-Backbone interact. energy: 0.560 local terms energy: -91.698281 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -21.730 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: 246 Temperature: 1.200000 Total energy: -136.923540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.923540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.923540 (E_RNA) where: Base-Base interactions energy: -61.931 where: short stacking energy: -44.549 Base-Backbone interact. energy: -0.742 local terms energy: -74.250568 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -115.230368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.230368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.230368 (E_RNA) where: Base-Base interactions energy: -40.710 where: short stacking energy: -35.777 Base-Backbone interact. energy: 0.305 local terms energy: -74.825043 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -3.551 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -114.241123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.241123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.241123 (E_RNA) where: Base-Base interactions energy: -53.951 where: short stacking energy: -50.688 Base-Backbone interact. energy: -0.201 local terms energy: -60.089485 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -7.703 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -100.011289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.011289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.011289 (E_RNA) where: Base-Base interactions energy: -39.003 where: short stacking energy: -31.606 Base-Backbone interact. energy: -0.142 local terms energy: -60.866044 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -8.527 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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -359.000217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.000217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.000217 (E_RNA) where: Base-Base interactions energy: -245.437 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.065 local terms energy: -113.498516 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -35.341 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -359.546248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.546248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.546248 (E_RNA) where: Base-Base interactions energy: -240.323 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.032 local terms energy: -119.190750 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -35.406 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -339.047826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.047826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.047826 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -103.785 Base-Backbone interact. energy: -0.668 local terms energy: -106.935156 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -32.401 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -340.186099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.186099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.186099 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.028 local terms energy: -114.164350 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -300.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.522946 (E_RNA) where: Base-Base interactions energy: -218.528 where: short stacking energy: -94.994 Base-Backbone interact. energy: 0.792 local terms energy: -82.786588 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -253.114207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.114207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.114207 (E_RNA) where: Base-Base interactions energy: -155.958 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.136 local terms energy: -97.020391 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -123.629143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.629143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.629143 (E_RNA) where: Base-Base interactions energy: -52.871 where: short stacking energy: -37.963 Base-Backbone interact. energy: 0.735 local terms energy: -71.492569 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -181.918187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.918187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.918187 (E_RNA) where: Base-Base interactions energy: -102.907 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.851 local terms energy: -78.160710 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -130.347731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.347731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.347731 (E_RNA) where: Base-Base interactions energy: -64.572 where: short stacking energy: -30.778 Base-Backbone interact. energy: -0.258 local terms energy: -65.517679 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -105.388588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.388588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.388588 (E_RNA) where: Base-Base interactions energy: -47.584 where: short stacking energy: -34.539 Base-Backbone interact. energy: 0.237 local terms energy: -58.041543 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -357.418189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.418189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.418189 (E_RNA) where: Base-Base interactions energy: -245.349 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.650 local terms energy: -111.418759 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -351.933154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.933154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.933154 (E_RNA) where: Base-Base interactions energy: -240.527 where: short stacking energy: -116.996 Base-Backbone interact. energy: -0.000 local terms energy: -111.405792 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -346.770405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.770405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.770405 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.655 local terms energy: -108.832811 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -19.439 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -319.300956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.300956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.300956 (E_RNA) where: Base-Base interactions energy: -214.018 where: short stacking energy: -91.021 Base-Backbone interact. energy: -1.572 local terms energy: -103.710678 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -249.942721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.942721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.942721 (E_RNA) where: Base-Base interactions energy: -158.177 where: short stacking energy: -97.129 Base-Backbone interact. energy: -0.618 local terms energy: -91.148246 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -20.167 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -290.209934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.209934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.209934 (E_RNA) where: Base-Base interactions energy: -199.052 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.134 local terms energy: -91.023345 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -223.271289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.271289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.271289 (E_RNA) where: Base-Base interactions energy: -137.451 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.099 local terms energy: -85.720687 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -132.239981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.239981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.239981 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.287 local terms energy: -66.123812 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -151.065836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.065836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.065836 (E_RNA) where: Base-Base interactions energy: -86.836 where: short stacking energy: -48.077 Base-Backbone interact. energy: -0.394 local terms energy: -63.835062 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: 0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -98.234371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.234371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.234371 (E_RNA) where: Base-Base interactions energy: -26.661 where: short stacking energy: -23.850 Base-Backbone interact. energy: -0.356 local terms energy: -71.217462 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -354.001299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.001299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.001299 (E_RNA) where: Base-Base interactions energy: -246.570 where: short stacking energy: -110.492 Base-Backbone interact. energy: -1.053 local terms energy: -106.378454 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -350.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.097022 (E_RNA) where: Base-Base interactions energy: -240.022 where: short stacking energy: -104.028 Base-Backbone interact. energy: -2.696 local terms energy: -107.379154 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -345.598214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.598214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.598214 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -107.470 Base-Backbone interact. energy: 0.539 local terms energy: -109.237703 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -339.735302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.735302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.735302 (E_RNA) where: Base-Base interactions energy: -226.470 where: short stacking energy: -106.896 Base-Backbone interact. energy: -0.583 local terms energy: -112.682666 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -264.050678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.050678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.050678 (E_RNA) where: Base-Base interactions energy: -164.057 where: short stacking energy: -83.639 Base-Backbone interact. energy: -0.175 local terms energy: -99.817907 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -27.696 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -253.193983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.193983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.193983 (E_RNA) where: Base-Base interactions energy: -159.946 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.416 local terms energy: -92.831494 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -21.056 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -270.298107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.298107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.298107 (E_RNA) where: Base-Base interactions energy: -184.673 where: short stacking energy: -76.071 Base-Backbone interact. energy: -0.262 local terms energy: -85.362843 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -106.169407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.169407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.169407 (E_RNA) where: Base-Base interactions energy: -37.738 where: short stacking energy: -24.801 Base-Backbone interact. energy: -0.331 local terms energy: -68.100662 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -105.683100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.683100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.683100 (E_RNA) where: Base-Base interactions energy: -40.635 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.228 local terms energy: -64.819657 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -102.023752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.023752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.023752 (E_RNA) where: Base-Base interactions energy: -36.629 where: short stacking energy: -36.629 Base-Backbone interact. energy: 1.726 local terms energy: -67.120176 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -352.273171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.273171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.273171 (E_RNA) where: Base-Base interactions energy: -240.876 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.157 local terms energy: -111.240704 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -347.354736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.354736 (E_RNA) where: Base-Base interactions energy: -240.891 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.701 local terms energy: -105.762862 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -358.264363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.264363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.264363 (E_RNA) where: Base-Base interactions energy: -249.505 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.557 local terms energy: -108.202225 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -333.288415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.288415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.288415 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.058 local terms energy: -104.845824 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -249.776933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.776933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.776933 (E_RNA) where: Base-Base interactions energy: -160.713 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.610 local terms energy: -88.454362 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -15.467 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -292.399774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.399774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.399774 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -81.471 Base-Backbone interact. energy: 1.437 local terms energy: -100.383505 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -279.078309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.078309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.078309 (E_RNA) where: Base-Base interactions energy: -194.348 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.026 local terms energy: -84.704550 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -118.494607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.494607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.494607 (E_RNA) where: Base-Base interactions energy: -55.078 where: short stacking energy: -37.686 Base-Backbone interact. energy: -0.371 local terms energy: -63.045240 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -112.055366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.055366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.055366 (E_RNA) where: Base-Base interactions energy: -48.796 where: short stacking energy: -45.067 Base-Backbone interact. energy: -0.254 local terms energy: -63.005098 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -107.575574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.575574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.575574 (E_RNA) where: Base-Base interactions energy: -34.670 where: short stacking energy: -34.670 Base-Backbone interact. energy: -0.162 local terms energy: -72.744040 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -357.560293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.560293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.560293 (E_RNA) where: Base-Base interactions energy: -246.515 where: short stacking energy: -114.385 Base-Backbone interact. energy: 0.404 local terms energy: -111.449708 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.827 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -357.749003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.749003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.749003 (E_RNA) where: Base-Base interactions energy: -245.649 where: short stacking energy: -114.255 Base-Backbone interact. energy: -0.910 local terms energy: -111.189554 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -340.517328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.517328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.517328 (E_RNA) where: Base-Base interactions energy: -230.032 where: short stacking energy: -103.721 Base-Backbone interact. energy: -0.142 local terms energy: -110.343466 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -349.903480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.903480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.903480 (E_RNA) where: Base-Base interactions energy: -236.883 where: short stacking energy: -110.444 Base-Backbone interact. energy: -0.393 local terms energy: -112.627409 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -255.435413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.435413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.435413 (E_RNA) where: Base-Base interactions energy: -161.960 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.043 local terms energy: -93.432917 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -22.250 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -288.748452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.748452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.748452 (E_RNA) where: Base-Base interactions energy: -190.329 where: short stacking energy: -81.052 Base-Backbone interact. energy: 0.642 local terms energy: -99.061845 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -291.058185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.058185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.058185 (E_RNA) where: Base-Base interactions energy: -196.608 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.783 local terms energy: -93.666977 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -118.903201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.903201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.903201 (E_RNA) where: Base-Base interactions energy: -49.242 where: short stacking energy: -42.609 Base-Backbone interact. energy: 0.255 local terms energy: -69.916038 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -3.072 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -113.704718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.704718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.704718 (E_RNA) where: Base-Base interactions energy: -47.712 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.625 local terms energy: -65.367590 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -4.607 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: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.666772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.666772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.666772 (E_RNA) where: Base-Base interactions energy: -43.361 where: short stacking energy: -38.756 Base-Backbone interact. energy: -0.355 local terms energy: -65.950715 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -348.123379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.123379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123379 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -96.935 Base-Backbone interact. energy: -1.398 local terms energy: -103.232050 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -360.990426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.990426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.990426 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -107.031 Base-Backbone interact. energy: -1.226 local terms energy: -118.889691 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -344.320996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.320996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.320996 (E_RNA) where: Base-Base interactions energy: -232.111 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.023 local terms energy: -112.187344 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -32.465 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -337.644535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.644535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.644535 (E_RNA) where: Base-Base interactions energy: -235.788 where: short stacking energy: -101.044 Base-Backbone interact. energy: 0.446 local terms energy: -102.302181 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -30.260 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: 252 Temperature: 1.100000 Total energy: -309.828914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.828914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.828914 (E_RNA) where: Base-Base interactions energy: -213.886 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.187 local terms energy: -95.755579 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -244.624577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.624577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.624577 (E_RNA) where: Base-Base interactions energy: -156.576 where: short stacking energy: -75.663 Base-Backbone interact. energy: -0.085 local terms energy: -87.963306 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -282.204797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.204797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.204797 (E_RNA) where: Base-Base interactions energy: -189.272 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.620 local terms energy: -92.312804 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -116.879450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.879450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.879450 (E_RNA) where: Base-Base interactions energy: -46.246 where: short stacking energy: -38.419 Base-Backbone interact. energy: -0.267 local terms energy: -70.365514 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -104.704907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.704907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.704907 (E_RNA) where: Base-Base interactions energy: -33.398 where: short stacking energy: -28.940 Base-Backbone interact. energy: -0.076 local terms energy: -71.231212 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -9.505 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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -104.909231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.909231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.909231 (E_RNA) where: Base-Base interactions energy: -36.671 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.147 local terms energy: -68.090599 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -14.043 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: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -354.765774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.765774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.765774 (E_RNA) where: Base-Base interactions energy: -243.339 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.528 local terms energy: -110.898437 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -344.549523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.549523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.549523 (E_RNA) where: Base-Base interactions energy: -236.353 where: short stacking energy: -106.421 Base-Backbone interact. energy: -0.284 local terms energy: -107.912097 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -32.851 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -340.971039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.971039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.971039 (E_RNA) where: Base-Base interactions energy: -236.136 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.288 local terms energy: -104.547080 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -32.112 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -309.622776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.622776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.622776 (E_RNA) where: Base-Base interactions energy: -207.176 where: short stacking energy: -81.530 Base-Backbone interact. energy: -1.054 local terms energy: -101.393128 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -21.114 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: 253 Temperature: 1.100000 Total energy: -317.694176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.694176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.694176 (E_RNA) where: Base-Base interactions energy: -210.667 where: short stacking energy: -92.195 Base-Backbone interact. energy: -2.190 local terms energy: -104.837048 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -300.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.224082 (E_RNA) where: Base-Base interactions energy: -206.220 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.002 local terms energy: -94.002266 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -237.868513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.868513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.868513 (E_RNA) where: Base-Base interactions energy: -159.173 where: short stacking energy: -70.901 Base-Backbone interact. energy: -0.052 local terms energy: -78.643524 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -116.599900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.599900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.599900 (E_RNA) where: Base-Base interactions energy: -55.612 where: short stacking energy: -55.070 Base-Backbone interact. energy: -0.262 local terms energy: -60.725569 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -130.833179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.833179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.833179 (E_RNA) where: Base-Base interactions energy: -58.199 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.061 local terms energy: -72.573572 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -10.658 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -95.809468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.809468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.809468 (E_RNA) where: Base-Base interactions energy: -33.302 where: short stacking energy: -32.491 Base-Backbone interact. energy: -0.434 local terms energy: -62.073008 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -354.646068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.646068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.646068 (E_RNA) where: Base-Base interactions energy: -243.971 where: short stacking energy: -108.237 Base-Backbone interact. energy: -0.395 local terms energy: -110.280294 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -349.510434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.510434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.510434 (E_RNA) where: Base-Base interactions energy: -241.373 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.493 local terms energy: -107.645157 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -337.571625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.571625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.571625 (E_RNA) where: Base-Base interactions energy: -233.441 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.711 local terms energy: -103.419763 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -302.322058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.322058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.322058 (E_RNA) where: Base-Base interactions energy: -221.343 where: short stacking energy: -91.199 Base-Backbone interact. energy: -0.018 local terms energy: -80.961295 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -314.210745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.210745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.210745 (E_RNA) where: Base-Base interactions energy: -209.058 where: short stacking energy: -93.774 Base-Backbone interact. energy: -0.422 local terms energy: -104.730913 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -319.428938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.428938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.428938 (E_RNA) where: Base-Base interactions energy: -214.757 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.153 local terms energy: -104.519464 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -233.326743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.326743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.326743 (E_RNA) where: Base-Base interactions energy: -143.871 where: short stacking energy: -76.922 Base-Backbone interact. energy: 0.514 local terms energy: -89.969666 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -111.604980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.604980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.604980 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -36.812 Base-Backbone interact. energy: 0.795 local terms energy: -65.500595 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -1.620 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -101.947063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.947063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.947063 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -36.609 Base-Backbone interact. energy: -1.172 local terms energy: -61.102710 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: 2.191 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -102.334737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.334737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.334737 (E_RNA) where: Base-Base interactions energy: -41.260 where: short stacking energy: -40.839 Base-Backbone interact. energy: 2.415 local terms energy: -63.489979 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -5.364 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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -364.502390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.502390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.502390 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -110.342 Base-Backbone interact. energy: -0.047 local terms energy: -112.285070 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -343.183671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.183671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.183671 (E_RNA) where: Base-Base interactions energy: -248.776 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.500 local terms energy: -93.908019 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -344.365135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.365135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.365135 (E_RNA) where: Base-Base interactions energy: -236.314 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.200 local terms energy: -107.851249 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -26.939 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -315.128396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.128396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.128396 (E_RNA) where: Base-Base interactions energy: -213.586 where: short stacking energy: -99.633 Base-Backbone interact. energy: -1.142 local terms energy: -100.400695 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -297.005824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.005824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.005824 (E_RNA) where: Base-Base interactions energy: -206.061 where: short stacking energy: -86.702 Base-Backbone interact. energy: -0.521 local terms energy: -90.423683 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -329.245049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.245049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.245049 (E_RNA) where: Base-Base interactions energy: -223.925 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.308 local terms energy: -105.012572 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -202.443789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.443789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.443789 (E_RNA) where: Base-Base interactions energy: -111.250 where: short stacking energy: -62.799 Base-Backbone interact. energy: 1.997 local terms energy: -93.190463 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -14.397 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: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -129.221662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.221662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.221662 (E_RNA) where: Base-Base interactions energy: -49.118 where: short stacking energy: -42.869 Base-Backbone interact. energy: -0.244 local terms energy: -79.859930 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -117.481783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.481783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.481783 (E_RNA) where: Base-Base interactions energy: -44.141 where: short stacking energy: -41.514 Base-Backbone interact. energy: -0.336 local terms energy: -73.004868 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -11.732 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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -124.309645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.309645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.309645 (E_RNA) where: Base-Base interactions energy: -56.831 where: short stacking energy: -28.670 Base-Backbone interact. energy: -0.129 local terms energy: -67.349894 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -358.876869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.876869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.876869 (E_RNA) where: Base-Base interactions energy: -244.314 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.302 local terms energy: -114.260433 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -354.312397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.312397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.312397 (E_RNA) where: Base-Base interactions energy: -241.639 where: short stacking energy: -110.444 Base-Backbone interact. energy: -0.723 local terms energy: -111.950897 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -338.570255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.570255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.570255 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -96.180 Base-Backbone interact. energy: -2.013 local terms energy: -97.898743 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -320.081715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.081715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.081715 (E_RNA) where: Base-Base interactions energy: -211.513 where: short stacking energy: -97.991 Base-Backbone interact. energy: 0.449 local terms energy: -109.017770 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -317.699443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.699443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.699443 (E_RNA) where: Base-Base interactions energy: -217.690 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.064 local terms energy: -99.945920 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -25.405 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: 256 Temperature: 1.150000 Total energy: -283.917245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.917245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.917245 (E_RNA) where: Base-Base interactions energy: -186.318 where: short stacking energy: -80.330 Base-Backbone interact. energy: -1.023 local terms energy: -96.575984 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -189.225611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.225611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.225611 (E_RNA) where: Base-Base interactions energy: -113.306 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.316 local terms energy: -75.603754 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -13.863 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -105.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.622458 (E_RNA) where: Base-Base interactions energy: -44.160 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.633 local terms energy: -60.830000 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -1.893 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -142.246122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.246122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.246122 (E_RNA) where: Base-Base interactions energy: -67.696 where: short stacking energy: -41.114 Base-Backbone interact. energy: -0.703 local terms energy: -73.847212 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -120.354726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.354726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.354726 (E_RNA) where: Base-Base interactions energy: -52.520 where: short stacking energy: -47.661 Base-Backbone interact. energy: 0.615 local terms energy: -68.449329 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -8.820 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: 257 Temperature: 0.900000 Total energy: -351.903089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.903089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903089 (E_RNA) where: Base-Base interactions energy: -243.994 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.670 local terms energy: -107.239460 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -343.103704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.103704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.103704 (E_RNA) where: Base-Base interactions energy: -237.704 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.022 local terms energy: -105.377350 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -329.453083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.453083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.453083 (E_RNA) where: Base-Base interactions energy: -224.613 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.108 local terms energy: -104.731836 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -322.070041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.070041 (E_RNA) where: Base-Base interactions energy: -220.176 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.387 local terms energy: -101.507142 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -308.772698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.772698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.772698 (E_RNA) where: Base-Base interactions energy: -208.795 where: short stacking energy: -92.755 Base-Backbone interact. energy: -0.001 local terms energy: -99.976633 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -295.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.575500 (E_RNA) where: Base-Base interactions energy: -198.331 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.262 local terms energy: -96.982044 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -211.916600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.916600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.916600 (E_RNA) where: Base-Base interactions energy: -119.956 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.433 local terms energy: -91.527818 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -14.317 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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -139.553019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.553019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.553019 (E_RNA) where: Base-Base interactions energy: -66.987 where: short stacking energy: -48.724 Base-Backbone interact. energy: 0.714 local terms energy: -73.280205 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -108.184161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.184161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.184161 (E_RNA) where: Base-Base interactions energy: -39.204 where: short stacking energy: -35.273 Base-Backbone interact. energy: -0.659 local terms energy: -68.321420 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -13.429 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -99.634543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.634543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.634543 (E_RNA) where: Base-Base interactions energy: -37.295 where: short stacking energy: -33.447 Base-Backbone interact. energy: -0.480 local terms energy: -61.859863 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -353.721350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.721350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.721350 (E_RNA) where: Base-Base interactions energy: -241.218 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.159 local terms energy: -112.344411 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -346.747323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.747323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.747323 (E_RNA) where: Base-Base interactions energy: -235.081 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.838 local terms energy: -110.827801 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -331.353102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.353102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.353102 (E_RNA) where: Base-Base interactions energy: -227.212 where: short stacking energy: -103.522 Base-Backbone interact. energy: -1.954 local terms energy: -102.187472 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -30.540 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -337.260124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.260124 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -105.106 Base-Backbone interact. energy: -1.271 local terms energy: -105.101719 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -321.027939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.027939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027939 (E_RNA) where: Base-Base interactions energy: -223.121 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.979 local terms energy: -96.927905 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -292.971335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.971335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.971335 (E_RNA) where: Base-Base interactions energy: -199.767 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.865 local terms energy: -92.339966 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -133.174390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.174390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.174390 (E_RNA) where: Base-Base interactions energy: -68.578 where: short stacking energy: -48.777 Base-Backbone interact. energy: 0.098 local terms energy: -64.694712 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -226.011680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.011680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.011680 (E_RNA) where: Base-Base interactions energy: -145.094 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.054 local terms energy: -80.863808 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -109.342296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.342296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.342296 (E_RNA) where: Base-Base interactions energy: -44.526 where: short stacking energy: -44.526 Base-Backbone interact. energy: -0.340 local terms energy: -64.475576 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: 2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -118.124267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124267 (E_RNA) where: Base-Base interactions energy: -43.793 where: short stacking energy: -44.693 Base-Backbone interact. energy: -0.292 local terms energy: -74.039362 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -355.987129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987129 (E_RNA) where: Base-Base interactions energy: -243.011 where: short stacking energy: -110.001 Base-Backbone interact. energy: -1.839 local terms energy: -111.136985 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -331.021946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.021946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.021946 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -102.857 Base-Backbone interact. energy: -0.121 local terms energy: -103.863155 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -356.386941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.386941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.386941 (E_RNA) where: Base-Base interactions energy: -240.073 where: short stacking energy: -108.984 Base-Backbone interact. energy: -1.291 local terms energy: -115.022935 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -333.883142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.883142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.883142 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -100.164 Base-Backbone interact. energy: -1.418 local terms energy: -106.228692 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -309.180848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.180848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.180848 (E_RNA) where: Base-Base interactions energy: -208.511 where: short stacking energy: -97.130 Base-Backbone interact. energy: -1.285 local terms energy: -99.384947 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -299.410052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.410052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.410052 (E_RNA) where: Base-Base interactions energy: -201.472 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.606 local terms energy: -97.332731 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -129.850290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.850290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.850290 (E_RNA) where: Base-Base interactions energy: -55.747 where: short stacking energy: -43.375 Base-Backbone interact. energy: -0.307 local terms energy: -73.796432 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -230.192207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.192207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.192207 (E_RNA) where: Base-Base interactions energy: -156.657 where: short stacking energy: -75.569 Base-Backbone interact. energy: 0.027 local terms energy: -73.562262 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -19.850 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -111.306038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.306038 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -30.491 Base-Backbone interact. energy: -0.321 local terms energy: -78.971759 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -4.320 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -94.364399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.364399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.364399 (E_RNA) where: Base-Base interactions energy: -30.728 where: short stacking energy: -30.728 Base-Backbone interact. energy: -0.412 local terms energy: -63.224161 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: 2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -352.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.387630 (E_RNA) where: Base-Base interactions energy: -244.332 where: short stacking energy: -116.796 Base-Backbone interact. energy: -1.320 local terms energy: -106.736410 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -33.598 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -338.678198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.678198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.678198 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.071 local terms energy: -103.968507 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -347.966691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.966691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.966691 (E_RNA) where: Base-Base interactions energy: -234.213 where: short stacking energy: -106.248 Base-Backbone interact. energy: -2.564 local terms energy: -111.189512 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -344.275661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.275661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.275661 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.393 local terms energy: -105.198047 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -312.072896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.072896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.072896 (E_RNA) where: Base-Base interactions energy: -214.101 where: short stacking energy: -91.463 Base-Backbone interact. energy: 0.962 local terms energy: -98.933684 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.412 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -300.322278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.322278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.322278 (E_RNA) where: Base-Base interactions energy: -205.728 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.108 local terms energy: -94.485970 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -26.387 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -249.050767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.050767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.050767 (E_RNA) where: Base-Base interactions energy: -170.467 where: short stacking energy: -85.127 Base-Backbone interact. energy: -0.160 local terms energy: -78.423732 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -134.988157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.988157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.988157 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -55.452 Base-Backbone interact. energy: 0.840 local terms energy: -66.231324 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -106.453553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.453553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.453553 (E_RNA) where: Base-Base interactions energy: -48.386 where: short stacking energy: -39.813 Base-Backbone interact. energy: 1.815 local terms energy: -59.882165 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -4.725 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: 260 Temperature: 1.350000 Total energy: -113.278687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.278687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.278687 (E_RNA) where: Base-Base interactions energy: -48.509 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.129 local terms energy: -64.640792 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: 3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -362.891116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.891116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.891116 (E_RNA) where: Base-Base interactions energy: -252.435 where: short stacking energy: -113.664 Base-Backbone interact. energy: -0.051 local terms energy: -110.404367 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -350.059661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.059661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.059661 (E_RNA) where: Base-Base interactions energy: -235.784 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.122 local terms energy: -114.153278 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -334.992640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.992640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.992640 (E_RNA) where: Base-Base interactions energy: -221.736 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.086 local terms energy: -113.170844 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -333.695242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.695242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.695242 (E_RNA) where: Base-Base interactions energy: -231.817 where: short stacking energy: -97.591 Base-Backbone interact. energy: -1.133 local terms energy: -100.744756 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -11.262 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: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -308.521084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.521084 (E_RNA) where: Base-Base interactions energy: -220.190 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.305 local terms energy: -88.025355 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -303.547889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.547889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.547889 (E_RNA) where: Base-Base interactions energy: -213.923 where: short stacking energy: -91.228 Base-Backbone interact. energy: 0.113 local terms energy: -89.737823 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -27.694 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -234.662797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.662797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.662797 (E_RNA) where: Base-Base interactions energy: -145.870 where: short stacking energy: -70.692 Base-Backbone interact. energy: 1.242 local terms energy: -90.035163 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -9.623 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -172.700831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.700831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.700831 (E_RNA) where: Base-Base interactions energy: -104.231 where: short stacking energy: -47.697 Base-Backbone interact. energy: 1.800 local terms energy: -70.270133 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -10.940 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: 261 Temperature: 1.300000 Total energy: -109.735953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.735953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.735953 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.047 local terms energy: -56.885077 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -106.562952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.562952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.562952 (E_RNA) where: Base-Base interactions energy: -36.019 where: short stacking energy: -25.154 Base-Backbone interact. energy: -0.582 local terms energy: -69.961561 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -355.582509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.582509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.582509 (E_RNA) where: Base-Base interactions energy: -249.910 where: short stacking energy: -113.780 Base-Backbone interact. energy: 2.169 local terms energy: -107.841148 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -348.597663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.597663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.597663 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -105.623 Base-Backbone interact. energy: -1.479 local terms energy: -108.831378 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -344.208492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.208492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.208492 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -98.851 Base-Backbone interact. energy: -0.535 local terms energy: -102.710709 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -330.908805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.908805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.908805 (E_RNA) where: Base-Base interactions energy: -226.598 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.880 local terms energy: -103.430782 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -306.619861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.619861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.619861 (E_RNA) where: Base-Base interactions energy: -207.093 where: short stacking energy: -94.469 Base-Backbone interact. energy: -0.020 local terms energy: -99.506937 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -302.293949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.293949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.293949 (E_RNA) where: Base-Base interactions energy: -204.436 where: short stacking energy: -84.932 Base-Backbone interact. energy: 0.384 local terms energy: -98.242386 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -235.114202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.114202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.114202 (E_RNA) where: Base-Base interactions energy: -155.545 where: short stacking energy: -74.548 Base-Backbone interact. energy: 0.093 local terms energy: -79.661471 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -186.960764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.960764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.960764 (E_RNA) where: Base-Base interactions energy: -115.204 where: short stacking energy: -53.788 Base-Backbone interact. energy: 0.121 local terms energy: -71.878128 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -111.784245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.784245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.784245 (E_RNA) where: Base-Base interactions energy: -45.467 where: short stacking energy: -42.399 Base-Backbone interact. energy: -1.123 local terms energy: -65.193853 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -108.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.304210 (E_RNA) where: Base-Base interactions energy: -51.628 where: short stacking energy: -43.683 Base-Backbone interact. energy: 0.137 local terms energy: -56.813115 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -355.399395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.399395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.399395 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.367 local terms energy: -117.167765 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -345.492760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.492760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.492760 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.747 local terms energy: -96.960790 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -338.813959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.813959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.813959 (E_RNA) where: Base-Base interactions energy: -235.357 where: short stacking energy: -97.149 Base-Backbone interact. energy: -0.760 local terms energy: -102.696754 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -332.086047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.086047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.086047 (E_RNA) where: Base-Base interactions energy: -222.292 where: short stacking energy: -101.475 Base-Backbone interact. energy: -1.679 local terms energy: -108.115307 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -314.098236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.098236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.098236 (E_RNA) where: Base-Base interactions energy: -208.191 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.626 local terms energy: -105.281175 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -289.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.118911 (E_RNA) where: Base-Base interactions energy: -198.963 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.019 local terms energy: -90.136811 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -246.010317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.010317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.010317 (E_RNA) where: Base-Base interactions energy: -151.394 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.066 local terms energy: -94.550786 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -163.762260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.762260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.762260 (E_RNA) where: Base-Base interactions energy: -88.539 where: short stacking energy: -41.604 Base-Backbone interact. energy: 0.137 local terms energy: -75.359983 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -115.649906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.649906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.649906 (E_RNA) where: Base-Base interactions energy: -49.409 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.117 local terms energy: -66.123238 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -9.607 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -106.615711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.615711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.615711 (E_RNA) where: Base-Base interactions energy: -55.586 where: short stacking energy: -32.954 Base-Backbone interact. energy: -0.138 local terms energy: -50.892285 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -351.076216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.076216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.076216 (E_RNA) where: Base-Base interactions energy: -244.785 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.565 local terms energy: -105.725818 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -345.496245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.496245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.496245 (E_RNA) where: Base-Base interactions energy: -235.651 where: short stacking energy: -103.061 Base-Backbone interact. energy: -0.592 local terms energy: -109.253097 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -341.969323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.969323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.969323 (E_RNA) where: Base-Base interactions energy: -228.235 where: short stacking energy: -103.189 Base-Backbone interact. energy: -1.207 local terms energy: -112.527523 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -332.753188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.753188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.753188 (E_RNA) where: Base-Base interactions energy: -232.424 where: short stacking energy: -91.602 Base-Backbone interact. energy: -0.712 local terms energy: -99.616967 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -302.084252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.084252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.084252 (E_RNA) where: Base-Base interactions energy: -201.584 where: short stacking energy: -88.866 Base-Backbone interact. energy: 1.337 local terms energy: -101.836525 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -260.507419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.507419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.507419 (E_RNA) where: Base-Base interactions energy: -157.727 where: short stacking energy: -75.122 Base-Backbone interact. energy: 1.080 local terms energy: -103.860096 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -19.376 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -210.407920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.407920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.407920 (E_RNA) where: Base-Base interactions energy: -126.468 where: short stacking energy: -64.993 Base-Backbone interact. energy: -0.136 local terms energy: -83.804068 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -14.114 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -122.915783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.915783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.915783 (E_RNA) where: Base-Base interactions energy: -54.969 where: short stacking energy: -22.078 Base-Backbone interact. energy: 1.985 local terms energy: -69.931656 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: 1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -108.522186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.522186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.522186 (E_RNA) where: Base-Base interactions energy: -36.718 where: short stacking energy: -25.884 Base-Backbone interact. energy: -1.361 local terms energy: -70.443640 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -14.553 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: 264 Temperature: 1.350000 Total energy: -95.345522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.345522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.345522 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -29.465 Base-Backbone interact. energy: -0.025 local terms energy: -59.406351 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: 1.595 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: 265 Temperature: 0.900000 Total energy: -355.896386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.896386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.896386 (E_RNA) where: Base-Base interactions energy: -246.855 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.172 local terms energy: -108.869332 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -31.207 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -343.813949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.813949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.813949 (E_RNA) where: Base-Base interactions energy: -235.710 where: short stacking energy: -111.724 Base-Backbone interact. energy: -0.839 local terms energy: -107.264528 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -344.176577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.176577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.176577 (E_RNA) where: Base-Base interactions energy: -232.741 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.316 local terms energy: -111.120280 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -32.445 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -310.878347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.878347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.878347 (E_RNA) where: Base-Base interactions energy: -216.956 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.961 local terms energy: -92.961109 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -324.032628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.032628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.032628 (E_RNA) where: Base-Base interactions energy: -221.950 where: short stacking energy: -91.069 Base-Backbone interact. energy: -0.788 local terms energy: -101.295025 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -260.352605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.352605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.352605 (E_RNA) where: Base-Base interactions energy: -161.415 where: short stacking energy: -79.850 Base-Backbone interact. energy: 0.823 local terms energy: -99.760946 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -198.795275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.795275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.795275 (E_RNA) where: Base-Base interactions energy: -120.687 where: short stacking energy: -63.355 Base-Backbone interact. energy: 0.177 local terms energy: -78.285632 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -12.318 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -128.269304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.269304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.269304 (E_RNA) where: Base-Base interactions energy: -55.359 where: short stacking energy: -56.874 Base-Backbone interact. energy: -0.169 local terms energy: -72.742113 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -10.610 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -118.944729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.944729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.944729 (E_RNA) where: Base-Base interactions energy: -52.100 where: short stacking energy: -49.729 Base-Backbone interact. energy: -0.287 local terms energy: -66.557432 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -108.812649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.812649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.812649 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.484 local terms energy: -64.765952 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -361.726850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.726850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.726850 (E_RNA) where: Base-Base interactions energy: -240.257 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.443 local terms energy: -121.027493 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -31.708 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: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -344.480596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.480596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.480596 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.229 local terms energy: -111.685759 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -340.210940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.210940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.210940 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -111.829 Base-Backbone interact. energy: -0.504 local terms energy: -108.098604 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -304.663031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.663031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.663031 (E_RNA) where: Base-Base interactions energy: -211.243 where: short stacking energy: -89.158 Base-Backbone interact. energy: -0.251 local terms energy: -93.169780 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -20.178 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: 266 Temperature: 1.100000 Total energy: -332.823164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.823164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.823164 (E_RNA) where: Base-Base interactions energy: -227.639 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.099 local terms energy: -105.084498 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -243.368162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.368162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.368162 (E_RNA) where: Base-Base interactions energy: -151.714 where: short stacking energy: -69.193 Base-Backbone interact. energy: 1.049 local terms energy: -92.703361 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -18.648 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -207.333277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.333277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.333277 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -55.184 Base-Backbone interact. energy: 0.871 local terms energy: -85.449349 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -116.906219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.906219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.906219 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -39.338 Base-Backbone interact. energy: -0.487 local terms energy: -66.713148 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -101.053056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.053056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.053056 (E_RNA) where: Base-Base interactions energy: -33.762 where: short stacking energy: -24.688 Base-Backbone interact. energy: -0.318 local terms energy: -66.973533 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -113.850212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.850212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.850212 (E_RNA) where: Base-Base interactions energy: -43.811 where: short stacking energy: -41.348 Base-Backbone interact. energy: 1.901 local terms energy: -71.940003 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -355.322831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.322831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.322831 (E_RNA) where: Base-Base interactions energy: -242.959 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.638 local terms energy: -111.725636 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -354.352031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.352031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.352031 (E_RNA) where: Base-Base interactions energy: -236.331 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.410 local terms energy: -117.610328 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -342.905641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.905641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.905641 (E_RNA) where: Base-Base interactions energy: -234.597 where: short stacking energy: -98.561 Base-Backbone interact. energy: -0.859 local terms energy: -107.450471 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -331.573029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.573029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.573029 (E_RNA) where: Base-Base interactions energy: -234.585 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.202 local terms energy: -96.785593 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -309.617016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.617016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.617016 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -94.248 Base-Backbone interact. energy: 0.071 local terms energy: -92.803138 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -23.552 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -264.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.012153 (E_RNA) where: Base-Base interactions energy: -170.030 where: short stacking energy: -92.098 Base-Backbone interact. energy: 0.441 local terms energy: -94.422843 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -27.258 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -243.438344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.438344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.438344 (E_RNA) where: Base-Base interactions energy: -154.567 where: short stacking energy: -75.947 Base-Backbone interact. energy: 1.623 local terms energy: -90.494592 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -111.025326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.025326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.025326 (E_RNA) where: Base-Base interactions energy: -39.085 where: short stacking energy: -38.109 Base-Backbone interact. energy: -0.313 local terms energy: -71.627355 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -114.599999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.599999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.599999 (E_RNA) where: Base-Base interactions energy: -35.367 where: short stacking energy: -30.475 Base-Backbone interact. energy: -0.426 local terms energy: -78.806505 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -114.622064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.622064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.622064 (E_RNA) where: Base-Base interactions energy: -52.744 where: short stacking energy: -36.704 Base-Backbone interact. energy: -0.168 local terms energy: -61.709629 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -4.321 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -361.216291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.216291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.216291 (E_RNA) where: Base-Base interactions energy: -249.563 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.065 local terms energy: -111.587893 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -353.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.594442 (E_RNA) where: Base-Base interactions energy: -247.003 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.920 local terms energy: -105.671923 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -318.362880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.362880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.362880 (E_RNA) where: Base-Base interactions energy: -214.502 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.595 local terms energy: -103.265899 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -28.495 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -341.148682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.148682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.148682 (E_RNA) where: Base-Base interactions energy: -241.560 where: short stacking energy: -94.098 Base-Backbone interact. energy: -0.553 local terms energy: -99.035157 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -23.095 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -293.208532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.208532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.208532 (E_RNA) where: Base-Base interactions energy: -199.525 where: short stacking energy: -86.756 Base-Backbone interact. energy: -1.064 local terms energy: -92.619764 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -272.305512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.305512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.305512 (E_RNA) where: Base-Base interactions energy: -180.391 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.223 local terms energy: -91.691576 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -247.379625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.379625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.379625 (E_RNA) where: Base-Base interactions energy: -157.203 where: short stacking energy: -78.254 Base-Backbone interact. energy: -0.244 local terms energy: -89.932544 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -128.771232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.771232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.771232 (E_RNA) where: Base-Base interactions energy: -50.059 where: short stacking energy: -42.070 Base-Backbone interact. energy: -0.792 local terms energy: -77.920409 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -124.495944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.495944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.495944 (E_RNA) where: Base-Base interactions energy: -66.571 where: short stacking energy: -31.986 Base-Backbone interact. energy: -0.493 local terms energy: -57.431740 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -102.414947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.414947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.414947 (E_RNA) where: Base-Base interactions energy: -38.975 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.171 local terms energy: -63.268838 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -358.382631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.382631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.382631 (E_RNA) where: Base-Base interactions energy: -238.901 where: short stacking energy: -112.405 Base-Backbone interact. energy: -1.364 local terms energy: -118.117508 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -34.533 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -348.720388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.720388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.720388 (E_RNA) where: Base-Base interactions energy: -242.374 where: short stacking energy: -103.246 Base-Backbone interact. energy: -0.272 local terms energy: -106.075006 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -330.695688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.695688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.695688 (E_RNA) where: Base-Base interactions energy: -227.115 where: short stacking energy: -102.133 Base-Backbone interact. energy: -1.735 local terms energy: -101.845521 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -334.208895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.208895 (E_RNA) where: Base-Base interactions energy: -239.018 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.083 local terms energy: -95.107757 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -23.092 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -302.477996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.477996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.477996 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -93.734 Base-Backbone interact. energy: -0.124 local terms energy: -96.206359 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -249.728654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.728654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.728654 (E_RNA) where: Base-Base interactions energy: -155.119 where: short stacking energy: -83.638 Base-Backbone interact. energy: 0.272 local terms energy: -94.882431 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -222.073682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.073682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.073682 (E_RNA) where: Base-Base interactions energy: -131.000 where: short stacking energy: -66.760 Base-Backbone interact. energy: 1.531 local terms energy: -92.604198 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -112.677248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.677248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.677248 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -47.248 Base-Backbone interact. energy: 0.316 local terms energy: -65.745580 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -113.131092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.131092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.131092 (E_RNA) where: Base-Base interactions energy: -37.896 where: short stacking energy: -29.197 Base-Backbone interact. energy: -0.193 local terms energy: -75.042673 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -101.610547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.610547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.610547 (E_RNA) where: Base-Base interactions energy: -35.454 where: short stacking energy: -35.454 Base-Backbone interact. energy: 0.583 local terms energy: -66.739148 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -351.459638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.459638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.459638 (E_RNA) where: Base-Base interactions energy: -243.345 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.379 local terms energy: -107.735175 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -350.924379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924379 (E_RNA) where: Base-Base interactions energy: -242.111 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.103 local terms energy: -108.710682 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -33.029 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -336.137906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.137906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137906 (E_RNA) where: Base-Base interactions energy: -229.463 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.929 local terms energy: -105.746102 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -337.126293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.126293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.126293 (E_RNA) where: Base-Base interactions energy: -229.502 where: short stacking energy: -100.934 Base-Backbone interact. energy: -1.233 local terms energy: -106.391345 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -14.305 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -303.775436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.775436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.775436 (E_RNA) where: Base-Base interactions energy: -212.556 where: short stacking energy: -93.588 Base-Backbone interact. energy: -0.166 local terms energy: -91.052635 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -261.828188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.828188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.828188 (E_RNA) where: Base-Base interactions energy: -168.008 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.512 local terms energy: -93.308575 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -23.355 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -240.053688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.053688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.053688 (E_RNA) where: Base-Base interactions energy: -154.228 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.001 local terms energy: -85.824031 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -169.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.656860 (E_RNA) where: Base-Base interactions energy: -101.415 where: short stacking energy: -70.447 Base-Backbone interact. energy: -0.250 local terms energy: -67.991740 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -105.470435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.470435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.470435 (E_RNA) where: Base-Base interactions energy: -46.131 where: short stacking energy: -46.131 Base-Backbone interact. energy: -0.055 local terms energy: -59.284331 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -5.053 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -106.876749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.876749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.876749 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -25.793 Base-Backbone interact. energy: -0.402 local terms energy: -70.395306 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -361.735751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.735751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.735751 (E_RNA) where: Base-Base interactions energy: -249.762 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.013 local terms energy: -111.960687 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -31.091 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -358.459836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.459836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.459836 (E_RNA) where: Base-Base interactions energy: -247.654 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.859 local terms energy: -109.946761 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -345.034177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.034177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.034177 (E_RNA) where: Base-Base interactions energy: -250.675 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.272 local terms energy: -94.086794 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -333.586858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.586858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586858 (E_RNA) where: Base-Base interactions energy: -230.939 where: short stacking energy: -102.258 Base-Backbone interact. energy: -0.377 local terms energy: -102.270960 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -292.475884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.475884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.475884 (E_RNA) where: Base-Base interactions energy: -204.955 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.181 local terms energy: -87.339707 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -257.822152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.822152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.822152 (E_RNA) where: Base-Base interactions energy: -166.540 where: short stacking energy: -80.172 Base-Backbone interact. energy: 0.196 local terms energy: -91.478195 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -250.170460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.170460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.170460 (E_RNA) where: Base-Base interactions energy: -152.692 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.082 local terms energy: -97.397140 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -177.969495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.969495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.969495 (E_RNA) where: Base-Base interactions energy: -96.633 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.206 local terms energy: -81.129642 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -138.039164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.039164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.039164 (E_RNA) where: Base-Base interactions energy: -67.602 where: short stacking energy: -29.184 Base-Backbone interact. energy: -0.658 local terms energy: -69.778650 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -101.152244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.152244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152244 (E_RNA) where: Base-Base interactions energy: -37.121 where: short stacking energy: -30.464 Base-Backbone interact. energy: -0.590 local terms energy: -63.441903 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: 3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -360.549621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.549621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.549621 (E_RNA) where: Base-Base interactions energy: -243.084 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.591 local terms energy: -116.874564 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -345.113876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.113876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.113876 (E_RNA) where: Base-Base interactions energy: -235.852 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.413 local terms energy: -108.848239 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -31.746 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -337.576160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.576160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.576160 (E_RNA) where: Base-Base interactions energy: -227.665 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.589 local terms energy: -109.322357 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -341.452536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.452536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.452536 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -97.181 Base-Backbone interact. energy: -1.710 local terms energy: -99.601507 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -293.803838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.803838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.803838 (E_RNA) where: Base-Base interactions energy: -212.594 where: short stacking energy: -92.330 Base-Backbone interact. energy: -0.070 local terms energy: -81.140076 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -253.824821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.824821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.824821 (E_RNA) where: Base-Base interactions energy: -166.825 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.054 local terms energy: -86.945749 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -252.046631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.046631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.046631 (E_RNA) where: Base-Base interactions energy: -167.273 where: short stacking energy: -83.097 Base-Backbone interact. energy: -0.047 local terms energy: -84.725909 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.361 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -135.573147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.573147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.573147 (E_RNA) where: Base-Base interactions energy: -64.080 where: short stacking energy: -59.953 Base-Backbone interact. energy: 0.370 local terms energy: -71.863049 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -138.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.123012 (E_RNA) where: Base-Base interactions energy: -68.664 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.443 local terms energy: -69.016657 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -112.595305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.595305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.595305 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.213 local terms energy: -71.451610 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -10.084 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -364.771376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.771376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.771376 (E_RNA) where: Base-Base interactions energy: -247.445 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.086 local terms energy: -117.240299 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -33.582 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: 273 Temperature: 0.950000 Total energy: -356.231571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.231571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.231571 (E_RNA) where: Base-Base interactions energy: -233.565 where: short stacking energy: -105.535 Base-Backbone interact. energy: -1.065 local terms energy: -121.602038 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -333.971688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.971688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.971688 (E_RNA) where: Base-Base interactions energy: -225.284 where: short stacking energy: -101.869 Base-Backbone interact. energy: -0.394 local terms energy: -108.293346 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -30.709 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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -343.599669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.599669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.599669 (E_RNA) where: Base-Base interactions energy: -243.648 where: short stacking energy: -100.833 Base-Backbone interact. energy: -0.614 local terms energy: -99.338643 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -28.972 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -308.165112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.165112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.165112 (E_RNA) where: Base-Base interactions energy: -213.848 where: short stacking energy: -92.932 Base-Backbone interact. energy: -0.216 local terms energy: -94.100670 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -257.741667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.741667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.741667 (E_RNA) where: Base-Base interactions energy: -161.287 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.026 local terms energy: -96.428233 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -21.709 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -243.260922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.260922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.260922 (E_RNA) where: Base-Base interactions energy: -151.123 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.155 local terms energy: -91.982665 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -18.046 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -125.467817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.467817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.467817 (E_RNA) where: Base-Base interactions energy: -55.223 where: short stacking energy: -37.241 Base-Backbone interact. energy: 0.749 local terms energy: -70.994237 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -119.036983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.036983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.036983 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -41.585 Base-Backbone interact. energy: -0.218 local terms energy: -73.310580 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -104.834554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.834554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.834554 (E_RNA) where: Base-Base interactions energy: -39.879 where: short stacking energy: -36.753 Base-Backbone interact. energy: -0.177 local terms energy: -64.777985 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -353.375042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375042 (E_RNA) where: Base-Base interactions energy: -234.542 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.082 local terms energy: -118.750529 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -347.659788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.659788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.659788 (E_RNA) where: Base-Base interactions energy: -235.642 where: short stacking energy: -109.651 Base-Backbone interact. energy: -2.221 local terms energy: -109.796790 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -32.244 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -340.757189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.757189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.757189 (E_RNA) where: Base-Base interactions energy: -229.774 where: short stacking energy: -99.013 Base-Backbone interact. energy: -0.895 local terms energy: -110.088758 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -338.973444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.973444 (E_RNA) where: Base-Base interactions energy: -226.646 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.203 local terms energy: -112.124751 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -287.604354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.604354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.604354 (E_RNA) where: Base-Base interactions energy: -204.134 where: short stacking energy: -92.047 Base-Backbone interact. energy: -0.047 local terms energy: -83.423756 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -250.982330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.982330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.982330 (E_RNA) where: Base-Base interactions energy: -162.511 where: short stacking energy: -81.023 Base-Backbone interact. energy: 0.051 local terms energy: -88.522634 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -227.474220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.474220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.474220 (E_RNA) where: Base-Base interactions energy: -148.662 where: short stacking energy: -82.069 Base-Backbone interact. energy: 0.359 local terms energy: -79.171312 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -124.428096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.428096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.428096 (E_RNA) where: Base-Base interactions energy: -51.186 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.102 local terms energy: -73.140827 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -114.273173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.273173 (E_RNA) where: Base-Base interactions energy: -45.478 where: short stacking energy: -36.049 Base-Backbone interact. energy: 0.157 local terms energy: -68.952941 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -11.544 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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -96.364954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.364954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.364954 (E_RNA) where: Base-Base interactions energy: -34.867 where: short stacking energy: -25.876 Base-Backbone interact. energy: -0.591 local terms energy: -60.906905 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: 5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -356.052335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.052335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.052335 (E_RNA) where: Base-Base interactions energy: -243.291 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.085 local terms energy: -112.676533 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -352.579001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.579001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.579001 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -106.384 Base-Backbone interact. energy: -1.774 local terms energy: -113.496317 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -30.121 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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -338.094203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.094203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.094203 (E_RNA) where: Base-Base interactions energy: -230.400 where: short stacking energy: -100.352 Base-Backbone interact. energy: 0.224 local terms energy: -107.918095 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -28.282 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -301.729126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.729126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.729126 (E_RNA) where: Base-Base interactions energy: -208.367 where: short stacking energy: -89.947 Base-Backbone interact. energy: -0.116 local terms energy: -93.245629 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -322.339642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.339642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.339642 (E_RNA) where: Base-Base interactions energy: -218.578 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.852 local terms energy: -102.909670 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -244.837880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.837880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.837880 (E_RNA) where: Base-Base interactions energy: -155.845 where: short stacking energy: -70.229 Base-Backbone interact. energy: -0.249 local terms energy: -88.743784 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -247.382197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.382197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.382197 (E_RNA) where: Base-Base interactions energy: -167.081 where: short stacking energy: -78.800 Base-Backbone interact. energy: 0.415 local terms energy: -80.717075 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -19.127 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: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -122.648644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.648644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.648644 (E_RNA) where: Base-Base interactions energy: -61.139 where: short stacking energy: -35.973 Base-Backbone interact. energy: -0.243 local terms energy: -61.266423 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -112.520152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.520152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.520152 (E_RNA) where: Base-Base interactions energy: -48.728 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.539 local terms energy: -63.253344 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -7.986 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -106.336787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.336787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.336787 (E_RNA) where: Base-Base interactions energy: -39.288 where: short stacking energy: -39.288 Base-Backbone interact. energy: 0.035 local terms energy: -67.084034 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -358.203861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.203861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.203861 (E_RNA) where: Base-Base interactions energy: -244.380 where: short stacking energy: -108.851 Base-Backbone interact. energy: -1.565 local terms energy: -112.259675 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -352.403539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.403539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.403539 (E_RNA) where: Base-Base interactions energy: -241.045 where: short stacking energy: -103.724 Base-Backbone interact. energy: -1.063 local terms energy: -110.295679 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -33.908 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -312.676779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.676779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.676779 (E_RNA) where: Base-Base interactions energy: -215.049 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.635 local terms energy: -96.992379 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -23.679 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -327.563559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.563559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.563559 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -102.193 Base-Backbone interact. energy: -0.086 local terms energy: -96.789936 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -330.809118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.809118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.809118 (E_RNA) where: Base-Base interactions energy: -223.889 where: short stacking energy: -96.242 Base-Backbone interact. energy: -1.252 local terms energy: -105.668401 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -252.351702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.351702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.351702 (E_RNA) where: Base-Base interactions energy: -157.031 where: short stacking energy: -71.843 Base-Backbone interact. energy: -0.241 local terms energy: -95.079982 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -263.137199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.137199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.137199 (E_RNA) where: Base-Base interactions energy: -169.076 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.078 local terms energy: -93.982856 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -127.861254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.861254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.861254 (E_RNA) where: Base-Base interactions energy: -57.119 where: short stacking energy: -49.859 Base-Backbone interact. energy: 0.389 local terms energy: -71.131417 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -104.983825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.983825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.983825 (E_RNA) where: Base-Base interactions energy: -41.509 where: short stacking energy: -37.444 Base-Backbone interact. energy: 0.030 local terms energy: -63.504407 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -117.944278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.944278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.944278 (E_RNA) where: Base-Base interactions energy: -47.488 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.249 local terms energy: -70.207156 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -355.387586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.387586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.387586 (E_RNA) where: Base-Base interactions energy: -239.594 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.263 local terms energy: -115.531077 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -357.460007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.460007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.460007 (E_RNA) where: Base-Base interactions energy: -241.781 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.259 local terms energy: -115.419867 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -34.542 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -316.182983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.182983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.182983 (E_RNA) where: Base-Base interactions energy: -217.282 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.606 local terms energy: -98.295544 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -338.775887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.775887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.775887 (E_RNA) where: Base-Base interactions energy: -233.109 where: short stacking energy: -96.547 Base-Backbone interact. energy: -1.088 local terms energy: -104.578506 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -31.401 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -319.540194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.540194 (E_RNA) where: Base-Base interactions energy: -221.967 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.173 local terms energy: -97.400343 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -258.142360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.142360 (E_RNA) where: Base-Base interactions energy: -174.346 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.108 local terms energy: -83.688437 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -23.034 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -244.447260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.447260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.447260 (E_RNA) where: Base-Base interactions energy: -145.750 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.367 local terms energy: -98.330599 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -18.374 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -151.480355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.480355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.480355 (E_RNA) where: Base-Base interactions energy: -75.756 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.405 local terms energy: -75.319614 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -113.532912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.532912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.532912 (E_RNA) where: Base-Base interactions energy: -37.473 where: short stacking energy: -34.733 Base-Backbone interact. energy: 0.017 local terms energy: -76.076792 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -98.499933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.499933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.499933 (E_RNA) where: Base-Base interactions energy: -36.825 where: short stacking energy: -36.825 Base-Backbone interact. energy: -0.188 local terms energy: -61.487371 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -366.579578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.579578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579578 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -109.920 Base-Backbone interact. energy: -2.074 local terms energy: -122.984696 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -350.392856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.392856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.392856 (E_RNA) where: Base-Base interactions energy: -239.070 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.509 local terms energy: -110.814672 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -31.545 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -344.984414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.984414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.984414 (E_RNA) where: Base-Base interactions energy: -231.997 where: short stacking energy: -109.435 Base-Backbone interact. energy: -0.580 local terms energy: -112.408043 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -33.790 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -315.452902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.452902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.452902 (E_RNA) where: Base-Base interactions energy: -216.725 where: short stacking energy: -92.124 Base-Backbone interact. energy: -0.013 local terms energy: -98.714812 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -328.380670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.380670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.380670 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -108.641 Base-Backbone interact. energy: -2.098 local terms energy: -95.855188 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -31.919 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -251.334785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.334785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.334785 (E_RNA) where: Base-Base interactions energy: -155.432 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.084 local terms energy: -95.818775 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -240.658250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.658250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.658250 (E_RNA) where: Base-Base interactions energy: -156.690 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.157 local terms energy: -83.811149 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -20.248 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -120.254321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.254321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.254321 (E_RNA) where: Base-Base interactions energy: -48.188 where: short stacking energy: -37.509 Base-Backbone interact. energy: 0.739 local terms energy: -72.805158 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -12.573 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -108.093256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.093256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.093256 (E_RNA) where: Base-Base interactions energy: -41.778 where: short stacking energy: -37.731 Base-Backbone interact. energy: -0.233 local terms energy: -66.082725 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -104.936418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.936418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.936418 (E_RNA) where: Base-Base interactions energy: -36.941 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.162 local terms energy: -67.833590 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -359.077257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.077257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.077257 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.233 local terms energy: -116.048643 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -34.920 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -350.641529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.641529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.641529 (E_RNA) where: Base-Base interactions energy: -238.939 where: short stacking energy: -101.570 Base-Backbone interact. energy: -1.160 local terms energy: -110.542838 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -348.849586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.849586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.849586 (E_RNA) where: Base-Base interactions energy: -235.482 where: short stacking energy: -104.386 Base-Backbone interact. energy: -0.706 local terms energy: -112.661592 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -339.074506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.074506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.074506 (E_RNA) where: Base-Base interactions energy: -227.889 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.939 local terms energy: -110.245623 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -33.114 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -302.681054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.681054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.681054 (E_RNA) where: Base-Base interactions energy: -201.315 where: short stacking energy: -85.366 Base-Backbone interact. energy: -0.045 local terms energy: -101.320950 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -246.895994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.895994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.895994 (E_RNA) where: Base-Base interactions energy: -163.283 where: short stacking energy: -81.352 Base-Backbone interact. energy: 0.989 local terms energy: -84.601428 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -19.086 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -230.653274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.653274 (E_RNA) where: Base-Base interactions energy: -154.945 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.293 local terms energy: -75.414561 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -119.105571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.105571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.105571 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.511 local terms energy: -74.883013 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -133.331301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.331301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.331301 (E_RNA) where: Base-Base interactions energy: -53.718 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.093 local terms energy: -79.520275 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -103.602798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602798 (E_RNA) where: Base-Base interactions energy: -33.441 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.131 local terms energy: -70.030852 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -351.854074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.854074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.854074 (E_RNA) where: Base-Base interactions energy: -233.773 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.349 local terms energy: -117.731847 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -35.277 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: 280 Temperature: 0.950000 Total energy: -355.257463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.257463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.257463 (E_RNA) where: Base-Base interactions energy: -243.962 where: short stacking energy: -107.371 Base-Backbone interact. energy: -1.940 local terms energy: -109.355465 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -33.467 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -345.613276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.613276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.613276 (E_RNA) where: Base-Base interactions energy: -234.471 where: short stacking energy: -98.866 Base-Backbone interact. energy: -0.212 local terms energy: -110.930169 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -337.472566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.472566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.472566 (E_RNA) where: Base-Base interactions energy: -226.473 where: short stacking energy: -100.064 Base-Backbone interact. energy: -1.168 local terms energy: -109.830736 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -309.388983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.388983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.388983 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.655 local terms energy: -103.362225 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -25.242 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -247.101025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.101025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.101025 (E_RNA) where: Base-Base interactions energy: -160.837 where: short stacking energy: -88.466 Base-Backbone interact. energy: 1.528 local terms energy: -87.792675 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -242.819262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.819262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.819262 (E_RNA) where: Base-Base interactions energy: -155.705 where: short stacking energy: -72.118 Base-Backbone interact. energy: -0.057 local terms energy: -87.057562 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -124.037317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.037317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.037317 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -43.152 Base-Backbone interact. energy: -0.429 local terms energy: -76.777660 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -7.157 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: 280 Temperature: 1.300000 Total energy: -130.041743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.041743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.041743 (E_RNA) where: Base-Base interactions energy: -58.713 where: short stacking energy: -53.445 Base-Backbone interact. energy: -0.124 local terms energy: -71.205349 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -93.256084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.256084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.256084 (E_RNA) where: Base-Base interactions energy: -29.160 where: short stacking energy: -25.775 Base-Backbone interact. energy: 0.159 local terms energy: -64.254180 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: 7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -357.886389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.886389 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -114.048 Base-Backbone interact. energy: -1.154 local terms energy: -112.982990 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -34.043 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -353.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.786786 (E_RNA) where: Base-Base interactions energy: -239.926 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.000 local terms energy: -113.860093 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.957 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -349.992911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.992911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.992911 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -111.505 Base-Backbone interact. energy: -0.692 local terms energy: -110.662162 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -312.106660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.106660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.106660 (E_RNA) where: Base-Base interactions energy: -220.618 where: short stacking energy: -88.509 Base-Backbone interact. energy: -0.056 local terms energy: -91.432890 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -336.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.068110 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.778 local terms energy: -107.776019 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -32.889 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -242.171173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.171173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.171173 (E_RNA) where: Base-Base interactions energy: -152.810 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.023 local terms energy: -89.337947 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -273.622456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.622456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622456 (E_RNA) where: Base-Base interactions energy: -185.969 where: short stacking energy: -76.686 Base-Backbone interact. energy: -0.788 local terms energy: -86.865768 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -21.248 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -160.667127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.667127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.667127 (E_RNA) where: Base-Base interactions energy: -92.908 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.950 local terms energy: -66.809218 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -103.261293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261293 (E_RNA) where: Base-Base interactions energy: -40.191 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.030 local terms energy: -63.039873 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -99.393555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.393555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.393555 (E_RNA) where: Base-Base interactions energy: -44.577 where: short stacking energy: -28.437 Base-Backbone interact. energy: -0.756 local terms energy: -54.060218 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: 4.627 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -359.081887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.081887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.081887 (E_RNA) where: Base-Base interactions energy: -246.809 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.953 local terms energy: -111.320233 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -28.239 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -350.125882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.125882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.125882 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -116.999 Base-Backbone interact. energy: 1.991 local terms energy: -107.569699 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -31.100 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -318.895668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.895668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.895668 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.043 local terms energy: -96.578703 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -337.976772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.976772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.976772 (E_RNA) where: Base-Base interactions energy: -225.783 where: short stacking energy: -102.369 Base-Backbone interact. energy: 0.326 local terms energy: -112.520556 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -33.870 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: 282 Temperature: 1.100000 Total energy: -333.191674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.191674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.191674 (E_RNA) where: Base-Base interactions energy: -217.998 where: short stacking energy: -102.313 Base-Backbone interact. energy: -0.358 local terms energy: -114.835467 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -254.690328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.690328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.690328 (E_RNA) where: Base-Base interactions energy: -161.804 where: short stacking energy: -77.112 Base-Backbone interact. energy: -0.309 local terms energy: -92.577767 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -289.411555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.411555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.411555 (E_RNA) where: Base-Base interactions energy: -203.033 where: short stacking energy: -84.302 Base-Backbone interact. energy: -0.071 local terms energy: -86.307790 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -216.931863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.931863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.931863 (E_RNA) where: Base-Base interactions energy: -138.052 where: short stacking energy: -68.156 Base-Backbone interact. energy: -1.302 local terms energy: -77.577553 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -8.151 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -110.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.509697 (E_RNA) where: Base-Base interactions energy: -43.909 where: short stacking energy: -36.897 Base-Backbone interact. energy: -1.650 local terms energy: -64.950007 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -7.287 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -109.681210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.681210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.681210 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.342 local terms energy: -65.993874 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -360.819626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.819626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.819626 (E_RNA) where: Base-Base interactions energy: -251.861 where: short stacking energy: -107.075 Base-Backbone interact. energy: -1.432 local terms energy: -107.526776 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -30.326 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -348.382924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.382924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.382924 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.004 local terms energy: -114.680005 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -313.438564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.438564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.438564 (E_RNA) where: Base-Base interactions energy: -216.525 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.112 local terms energy: -96.801660 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -21.662 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: 283 Temperature: 1.050000 Total energy: -340.558271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.558271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.558271 (E_RNA) where: Base-Base interactions energy: -236.727 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.401 local terms energy: -103.430136 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -332.292552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.292552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.292552 (E_RNA) where: Base-Base interactions energy: -220.866 where: short stacking energy: -109.613 Base-Backbone interact. energy: 0.710 local terms energy: -112.136881 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -32.351 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -289.392791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.392791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.392791 (E_RNA) where: Base-Base interactions energy: -186.609 where: short stacking energy: -88.396 Base-Backbone interact. energy: 2.459 local terms energy: -105.242832 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -252.424489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.424489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.424489 (E_RNA) where: Base-Base interactions energy: -164.667 where: short stacking energy: -79.757 Base-Backbone interact. energy: 1.703 local terms energy: -89.460573 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -19.461 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -212.035283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.035283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.035283 (E_RNA) where: Base-Base interactions energy: -136.950 where: short stacking energy: -60.753 Base-Backbone interact. energy: -0.579 local terms energy: -74.507100 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -14.728 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -108.490640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.490640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.490640 (E_RNA) where: Base-Base interactions energy: -42.460 where: short stacking energy: -42.460 Base-Backbone interact. energy: -0.191 local terms energy: -65.839847 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -111.751166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.751166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.751166 (E_RNA) where: Base-Base interactions energy: -47.699 where: short stacking energy: -35.382 Base-Backbone interact. energy: -0.275 local terms energy: -63.777159 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -356.388786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.388786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.388786 (E_RNA) where: Base-Base interactions energy: -251.744 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.512 local terms energy: -104.132264 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -342.776405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.776405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.776405 (E_RNA) where: Base-Base interactions energy: -226.987 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.325 local terms energy: -115.463954 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -347.781043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.781043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.781043 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.852 local terms energy: -114.258188 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -309.156052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.156052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.156052 (E_RNA) where: Base-Base interactions energy: -217.822 where: short stacking energy: -95.624 Base-Backbone interact. energy: 0.434 local terms energy: -91.768418 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -335.939913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.939913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.939913 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.317 local terms energy: -103.762768 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -301.557378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.557378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.557378 (E_RNA) where: Base-Base interactions energy: -207.147 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.427 local terms energy: -93.983938 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -196.958088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.958088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.958088 (E_RNA) where: Base-Base interactions energy: -107.971 where: short stacking energy: -66.092 Base-Backbone interact. energy: -0.061 local terms energy: -88.925724 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.093 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -193.586267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.586267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.586267 (E_RNA) where: Base-Base interactions energy: -118.598 where: short stacking energy: -54.726 Base-Backbone interact. energy: 0.533 local terms energy: -75.520789 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -113.674700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.674700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.674700 (E_RNA) where: Base-Base interactions energy: -42.342 where: short stacking energy: -30.333 Base-Backbone interact. energy: -0.350 local terms energy: -70.982484 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -108.700651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.700651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.700651 (E_RNA) where: Base-Base interactions energy: -48.225 where: short stacking energy: -40.610 Base-Backbone interact. energy: -0.472 local terms energy: -60.002916 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -11.857 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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -358.388543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.388543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.388543 (E_RNA) where: Base-Base interactions energy: -246.674 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.267 local terms energy: -111.448540 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -349.828271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828271 (E_RNA) where: Base-Base interactions energy: -235.034 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.353 local terms energy: -114.441597 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -336.416362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.416362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.416362 (E_RNA) where: Base-Base interactions energy: -229.968 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.228 local terms energy: -106.219913 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -309.153558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.153558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.153558 (E_RNA) where: Base-Base interactions energy: -214.939 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.079 local terms energy: -94.135239 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -311.034976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.034976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.034976 (E_RNA) where: Base-Base interactions energy: -205.790 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.496 local terms energy: -104.749020 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -286.583135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.583135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.583135 (E_RNA) where: Base-Base interactions energy: -192.265 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.790 local terms energy: -93.528196 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -209.638657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.638657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.638657 (E_RNA) where: Base-Base interactions energy: -119.949 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.108 local terms energy: -89.581316 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -191.006439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.006439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.006439 (E_RNA) where: Base-Base interactions energy: -124.293 where: short stacking energy: -51.164 Base-Backbone interact. energy: -0.102 local terms energy: -66.611779 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -121.312737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.312737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.312737 (E_RNA) where: Base-Base interactions energy: -56.342 where: short stacking energy: -25.627 Base-Backbone interact. energy: -0.356 local terms energy: -64.614626 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -107.281584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.281584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.281584 (E_RNA) where: Base-Base interactions energy: -41.202 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.150 local terms energy: -65.929610 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -3.081 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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -354.910135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.910135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.910135 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.733 local terms energy: -108.532597 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -345.415142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.415142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.415142 (E_RNA) where: Base-Base interactions energy: -236.973 where: short stacking energy: -100.738 Base-Backbone interact. energy: -0.419 local terms energy: -108.023159 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -316.833584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.833584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.833584 (E_RNA) where: Base-Base interactions energy: -210.751 where: short stacking energy: -94.115 Base-Backbone interact. energy: 1.228 local terms energy: -107.310176 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -344.246996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.246996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.246996 (E_RNA) where: Base-Base interactions energy: -234.092 where: short stacking energy: -110.248 Base-Backbone interact. energy: -0.009 local terms energy: -110.146610 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -336.952706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.952706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.952706 (E_RNA) where: Base-Base interactions energy: -228.883 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.672 local terms energy: -107.397389 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -301.784150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.784150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.784150 (E_RNA) where: Base-Base interactions energy: -214.065 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.037 local terms energy: -87.682394 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -189.718768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.718768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.718768 (E_RNA) where: Base-Base interactions energy: -113.336 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.444 local terms energy: -75.939694 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: 0.134 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -222.907253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.907253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.907253 (E_RNA) where: Base-Base interactions energy: -132.679 where: short stacking energy: -71.632 Base-Backbone interact. energy: -0.335 local terms energy: -89.893186 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -115.945245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.945245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.945245 (E_RNA) where: Base-Base interactions energy: -48.005 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.504 local terms energy: -67.436118 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -97.814960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.814960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.814960 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -36.563 Base-Backbone interact. energy: -1.023 local terms energy: -56.810831 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -360.512600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.512600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.512600 (E_RNA) where: Base-Base interactions energy: -249.242 where: short stacking energy: -103.293 Base-Backbone interact. energy: -0.477 local terms energy: -110.793885 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -324.724977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.724977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.724977 (E_RNA) where: Base-Base interactions energy: -220.339 where: short stacking energy: -94.048 Base-Backbone interact. energy: 0.803 local terms energy: -105.189599 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -345.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.499647 (E_RNA) where: Base-Base interactions energy: -235.166 where: short stacking energy: -104.934 Base-Backbone interact. energy: -1.225 local terms energy: -109.108018 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -339.645619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.645619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.645619 (E_RNA) where: Base-Base interactions energy: -239.247 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.419 local terms energy: -99.979113 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -325.657679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.657679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.657679 (E_RNA) where: Base-Base interactions energy: -225.179 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.001 local terms energy: -100.478227 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -302.462530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.462530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.462530 (E_RNA) where: Base-Base interactions energy: -205.895 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.367 local terms energy: -96.200153 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -18.557 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -185.694974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.694974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.694974 (E_RNA) where: Base-Base interactions energy: -103.582 where: short stacking energy: -53.879 Base-Backbone interact. energy: 0.026 local terms energy: -82.138720 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -186.126107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.126107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.126107 (E_RNA) where: Base-Base interactions energy: -107.108 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.397 local terms energy: -78.620718 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -109.990815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.990815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.990815 (E_RNA) where: Base-Base interactions energy: -40.173 where: short stacking energy: -38.682 Base-Backbone interact. energy: -0.283 local terms energy: -69.534740 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -100.276650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.276650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.276650 (E_RNA) where: Base-Base interactions energy: -35.874 where: short stacking energy: -29.073 Base-Backbone interact. energy: 0.526 local terms energy: -64.928098 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -359.558725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.558725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.558725 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.311 local terms energy: -112.060963 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -328.369631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.369631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.369631 (E_RNA) where: Base-Base interactions energy: -226.184 where: short stacking energy: -93.238 Base-Backbone interact. energy: 0.238 local terms energy: -102.422958 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -26.048 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -337.377125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.377125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.377125 (E_RNA) where: Base-Base interactions energy: -227.712 where: short stacking energy: -97.769 Base-Backbone interact. energy: -0.879 local terms energy: -108.785721 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -342.322520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.322520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.322520 (E_RNA) where: Base-Base interactions energy: -231.431 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.364 local terms energy: -110.527439 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -289.621739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.621739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.621739 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.021 local terms energy: -90.408251 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -21.854 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -257.892579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.892579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.892579 (E_RNA) where: Base-Base interactions energy: -172.900 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.028 local terms energy: -84.964570 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -219.405213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.405213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.405213 (E_RNA) where: Base-Base interactions energy: -137.454 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.096 local terms energy: -81.854880 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -161.350035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.350035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.350035 (E_RNA) where: Base-Base interactions energy: -93.046 where: short stacking energy: -43.838 Base-Backbone interact. energy: -0.381 local terms energy: -67.922926 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -108.587912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.587912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.587912 (E_RNA) where: Base-Base interactions energy: -40.581 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.861 local terms energy: -67.146551 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -112.632764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.632764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.632764 (E_RNA) where: Base-Base interactions energy: -48.222 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.341 local terms energy: -64.069852 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -354.818812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.818812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.818812 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.346 local terms energy: -109.348652 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -343.841216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.841216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.841216 (E_RNA) where: Base-Base interactions energy: -234.703 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.319 local terms energy: -108.818677 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -310.945494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.945494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.945494 (E_RNA) where: Base-Base interactions energy: -204.746 where: short stacking energy: -89.571 Base-Backbone interact. energy: 0.078 local terms energy: -106.277682 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -328.498060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.498060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.498060 (E_RNA) where: Base-Base interactions energy: -229.112 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.474 local terms energy: -98.912387 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -329.453106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.453106 (E_RNA) where: Base-Base interactions energy: -219.413 where: short stacking energy: -102.992 Base-Backbone interact. energy: -0.891 local terms energy: -109.149419 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -252.757480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.757480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.757480 (E_RNA) where: Base-Base interactions energy: -162.993 where: short stacking energy: -78.753 Base-Backbone interact. energy: -0.091 local terms energy: -89.673623 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -17.189 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -210.673894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.673894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.673894 (E_RNA) where: Base-Base interactions energy: -117.292 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.144 local terms energy: -93.238434 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -115.546003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.546003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.546003 (E_RNA) where: Base-Base interactions energy: -48.333 where: short stacking energy: -43.730 Base-Backbone interact. energy: -0.239 local terms energy: -66.973625 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -119.458120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.458120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.458120 (E_RNA) where: Base-Base interactions energy: -60.956 where: short stacking energy: -36.817 Base-Backbone interact. energy: -1.254 local terms energy: -57.247889 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -112.982366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.982366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.982366 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -42.535 Base-Backbone interact. energy: 1.051 local terms energy: -71.426300 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -8.875 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -361.076297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.076297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.076297 (E_RNA) where: Base-Base interactions energy: -248.847 where: short stacking energy: -113.734 Base-Backbone interact. energy: -0.464 local terms energy: -111.765392 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -32.954 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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -352.089793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.089793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.089793 (E_RNA) where: Base-Base interactions energy: -242.033 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.004 local terms energy: -110.052487 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -340.461985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.461985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.461985 (E_RNA) where: Base-Base interactions energy: -230.597 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.414 local terms energy: -109.450771 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -315.891441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.891441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.891441 (E_RNA) where: Base-Base interactions energy: -221.864 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.363 local terms energy: -93.664417 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -333.206145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.206145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.206145 (E_RNA) where: Base-Base interactions energy: -228.608 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.053 local terms energy: -104.544839 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -29.173 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: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -242.374026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.374026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.374026 (E_RNA) where: Base-Base interactions energy: -156.185 where: short stacking energy: -76.434 Base-Backbone interact. energy: 0.180 local terms energy: -86.368937 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -173.040235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.040235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.040235 (E_RNA) where: Base-Base interactions energy: -102.121 where: short stacking energy: -58.661 Base-Backbone interact. energy: -0.427 local terms energy: -70.492223 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -120.448526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.448526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.448526 (E_RNA) where: Base-Base interactions energy: -53.553 where: short stacking energy: -47.009 Base-Backbone interact. energy: -0.719 local terms energy: -66.176216 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -2.510 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -135.351334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.351334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.351334 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -49.866 Base-Backbone interact. energy: -0.582 local terms energy: -76.969833 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -14.064 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -105.509629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.509629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.509629 (E_RNA) where: Base-Base interactions energy: -34.193 where: short stacking energy: -31.304 Base-Backbone interact. energy: -0.120 local terms energy: -71.195993 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -354.167547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.167547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.167547 (E_RNA) where: Base-Base interactions energy: -238.660 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.480 local terms energy: -115.027510 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -31.582 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -349.585130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.585130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.585130 (E_RNA) where: Base-Base interactions energy: -242.366 where: short stacking energy: -109.721 Base-Backbone interact. energy: -1.176 local terms energy: -106.043313 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -337.342363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.342363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.342363 (E_RNA) where: Base-Base interactions energy: -237.606 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.856 local terms energy: -98.879886 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -334.705856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.705856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.705856 (E_RNA) where: Base-Base interactions energy: -232.678 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.241 local terms energy: -101.786450 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -309.630181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.630181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.630181 (E_RNA) where: Base-Base interactions energy: -210.593 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.911 local terms energy: -98.125457 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -244.469802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.469802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.469802 (E_RNA) where: Base-Base interactions energy: -155.688 where: short stacking energy: -77.057 Base-Backbone interact. energy: -0.078 local terms energy: -88.703313 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -9.478 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -207.568619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.568619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.568619 (E_RNA) where: Base-Base interactions energy: -133.583 where: short stacking energy: -71.042 Base-Backbone interact. energy: -0.072 local terms energy: -73.913599 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -21.560 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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -116.120755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.120755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.120755 (E_RNA) where: Base-Base interactions energy: -42.124 where: short stacking energy: -32.402 Base-Backbone interact. energy: 0.661 local terms energy: -74.657632 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -121.981622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.981622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.981622 (E_RNA) where: Base-Base interactions energy: -48.790 where: short stacking energy: -48.441 Base-Backbone interact. energy: -0.172 local terms energy: -73.020207 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -109.880714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.880714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.880714 (E_RNA) where: Base-Base interactions energy: -40.395 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.405 local terms energy: -69.080710 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -15.107 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -349.229416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.229416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.229416 (E_RNA) where: Base-Base interactions energy: -238.360 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.383 local terms energy: -110.486391 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -343.523701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.523701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.523701 (E_RNA) where: Base-Base interactions energy: -230.898 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.781 local terms energy: -111.844253 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -347.052102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.052102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.052102 (E_RNA) where: Base-Base interactions energy: -239.176 where: short stacking energy: -110.128 Base-Backbone interact. energy: -0.095 local terms energy: -107.781391 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -15.713 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -345.817687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.817687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.817687 (E_RNA) where: Base-Base interactions energy: -226.666 where: short stacking energy: -103.454 Base-Backbone interact. energy: -3.445 local terms energy: -115.706044 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.124 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -250.616331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.616331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.616331 (E_RNA) where: Base-Base interactions energy: -157.152 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.341 local terms energy: -93.122482 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -283.940677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.940677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.940677 (E_RNA) where: Base-Base interactions energy: -189.571 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.727 local terms energy: -93.642648 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -211.222241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.222241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.222241 (E_RNA) where: Base-Base interactions energy: -135.293 where: short stacking energy: -77.229 Base-Backbone interact. energy: 1.308 local terms energy: -77.236752 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -121.011308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.011308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.011308 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -32.562 Base-Backbone interact. energy: -0.367 local terms energy: -74.854034 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -109.068781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.068781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.068781 (E_RNA) where: Base-Base interactions energy: -33.816 where: short stacking energy: -31.884 Base-Backbone interact. energy: -2.018 local terms energy: -73.234672 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -3.819 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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -106.126096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.126096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.126096 (E_RNA) where: Base-Base interactions energy: -48.871 where: short stacking energy: -46.871 Base-Backbone interact. energy: -0.554 local terms energy: -56.701069 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -353.020514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.020514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.020514 (E_RNA) where: Base-Base interactions energy: -241.813 where: short stacking energy: -112.697 Base-Backbone interact. energy: -1.466 local terms energy: -109.741316 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -353.013034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.013034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.013034 (E_RNA) where: Base-Base interactions energy: -239.241 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.636 local terms energy: -113.136222 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -333.707131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.707131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.707131 (E_RNA) where: Base-Base interactions energy: -233.819 where: short stacking energy: -95.872 Base-Backbone interact. energy: -0.800 local terms energy: -99.088649 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -326.429206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.429206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.429206 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -99.002 Base-Backbone interact. energy: -0.120 local terms energy: -107.336764 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -280.479524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.479524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.479524 (E_RNA) where: Base-Base interactions energy: -181.139 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.520 local terms energy: -98.821052 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -298.085067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.085067 (E_RNA) where: Base-Base interactions energy: -202.622 where: short stacking energy: -89.408 Base-Backbone interact. energy: -1.261 local terms energy: -94.201705 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -224.481367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.481367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.481367 (E_RNA) where: Base-Base interactions energy: -151.633 where: short stacking energy: -72.048 Base-Backbone interact. energy: -0.030 local terms energy: -72.818053 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -118.905357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.905357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.905357 (E_RNA) where: Base-Base interactions energy: -41.687 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.849 local terms energy: -76.369618 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -7.076 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -121.383613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.383613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.383613 (E_RNA) where: Base-Base interactions energy: -69.726 where: short stacking energy: -44.395 Base-Backbone interact. energy: 2.814 local terms energy: -54.471580 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -118.401342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.401342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.401342 (E_RNA) where: Base-Base interactions energy: -57.791 where: short stacking energy: -50.786 Base-Backbone interact. energy: -0.236 local terms energy: -60.373584 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -352.411371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.411371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.411371 (E_RNA) where: Base-Base interactions energy: -238.101 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.080 local terms energy: -114.230690 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -358.055163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.055163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.055163 (E_RNA) where: Base-Base interactions energy: -241.070 where: short stacking energy: -110.315 Base-Backbone interact. energy: -1.324 local terms energy: -115.661337 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -341.201592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.201592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.201592 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.809 local terms energy: -105.606807 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -29.264 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -332.298255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.298255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.298255 (E_RNA) where: Base-Base interactions energy: -233.054 where: short stacking energy: -100.996 Base-Backbone interact. energy: -0.499 local terms energy: -98.745135 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -312.961505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.961505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.961505 (E_RNA) where: Base-Base interactions energy: -211.169 where: short stacking energy: -93.021 Base-Backbone interact. energy: -0.009 local terms energy: -101.783292 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -270.903795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.903795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.903795 (E_RNA) where: Base-Base interactions energy: -179.126 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.774 local terms energy: -91.003920 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -200.454817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.454817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.454817 (E_RNA) where: Base-Base interactions energy: -123.437 where: short stacking energy: -60.164 Base-Backbone interact. energy: -0.023 local terms energy: -76.994869 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -110.015846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.015846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.015846 (E_RNA) where: Base-Base interactions energy: -42.958 where: short stacking energy: -38.320 Base-Backbone interact. energy: -0.197 local terms energy: -66.861324 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -110.043429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.043429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.043429 (E_RNA) where: Base-Base interactions energy: -49.645 where: short stacking energy: -35.913 Base-Backbone interact. energy: 1.026 local terms energy: -61.424542 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -118.186964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.186964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.186964 (E_RNA) where: Base-Base interactions energy: -58.442 where: short stacking energy: -52.828 Base-Backbone interact. energy: -1.006 local terms energy: -58.739482 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -353.982772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.982772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.982772 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -106.273 Base-Backbone interact. energy: -0.370 local terms energy: -111.720678 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -360.430006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.430006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.430006 (E_RNA) where: Base-Base interactions energy: -252.438 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.676 local terms energy: -107.315888 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -32.316 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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -342.831877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.831877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.831877 (E_RNA) where: Base-Base interactions energy: -229.849 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.124 local terms energy: -112.858596 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -319.298546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.298546 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.094 local terms energy: -95.029234 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -325.160456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.160456 (E_RNA) where: Base-Base interactions energy: -225.060 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.001 local terms energy: -100.099322 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -258.467917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.467917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.467917 (E_RNA) where: Base-Base interactions energy: -169.051 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.159 local terms energy: -89.257266 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -9.346 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -232.801960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.801960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.801960 (E_RNA) where: Base-Base interactions energy: -141.239 where: short stacking energy: -67.780 Base-Backbone interact. energy: -0.169 local terms energy: -91.394211 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -122.043545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.043545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.043545 (E_RNA) where: Base-Base interactions energy: -47.237 where: short stacking energy: -43.544 Base-Backbone interact. energy: -0.204 local terms energy: -74.602457 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -120.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385837 (E_RNA) where: Base-Base interactions energy: -42.740 where: short stacking energy: -35.512 Base-Backbone interact. energy: -0.127 local terms energy: -77.518914 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -107.539530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.539530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.539530 (E_RNA) where: Base-Base interactions energy: -59.025 where: short stacking energy: -42.174 Base-Backbone interact. energy: 3.063 local terms energy: -51.577551 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -359.575150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.575150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.575150 (E_RNA) where: Base-Base interactions energy: -246.445 where: short stacking energy: -116.351 Base-Backbone interact. energy: -0.791 local terms energy: -112.338350 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -32.399 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -349.039233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.039233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.039233 (E_RNA) where: Base-Base interactions energy: -239.900 where: short stacking energy: -109.160 Base-Backbone interact. energy: -0.059 local terms energy: -109.080481 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -334.798123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.798123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.798123 (E_RNA) where: Base-Base interactions energy: -228.777 where: short stacking energy: -107.195 Base-Backbone interact. energy: -0.092 local terms energy: -105.928449 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -304.381478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.381478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.381478 (E_RNA) where: Base-Base interactions energy: -209.061 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.602 local terms energy: -94.719133 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -340.636836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.636836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.636836 (E_RNA) where: Base-Base interactions energy: -229.250 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.195 local terms energy: -111.191437 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -263.055273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.055273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.055273 (E_RNA) where: Base-Base interactions energy: -166.760 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.084 local terms energy: -96.211535 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -25.373 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -243.969109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.969109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.969109 (E_RNA) where: Base-Base interactions energy: -152.011 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.072 local terms energy: -91.886163 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -112.251317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.251317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.251317 (E_RNA) where: Base-Base interactions energy: -44.491 where: short stacking energy: -41.432 Base-Backbone interact. energy: -0.117 local terms energy: -67.643198 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -110.270793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.270793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.270793 (E_RNA) where: Base-Base interactions energy: -45.545 where: short stacking energy: -38.043 Base-Backbone interact. energy: -1.192 local terms energy: -63.533509 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -13.810 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -103.391062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.391062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.391062 (E_RNA) where: Base-Base interactions energy: -37.869 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.149 local terms energy: -65.372476 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -356.199470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.199470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.199470 (E_RNA) where: Base-Base interactions energy: -238.462 where: short stacking energy: -113.666 Base-Backbone interact. energy: -1.127 local terms energy: -116.611247 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -349.802028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.802028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.802028 (E_RNA) where: Base-Base interactions energy: -242.405 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.758 local terms energy: -106.638585 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -330.154801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.154801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.154801 (E_RNA) where: Base-Base interactions energy: -227.984 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.564 local terms energy: -101.606569 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -340.879665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.879665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.879665 (E_RNA) where: Base-Base interactions energy: -234.179 where: short stacking energy: -104.307 Base-Backbone interact. energy: -0.001 local terms energy: -106.699461 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -29.791 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: 297 Temperature: 1.100000 Total energy: -298.878695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.878695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.878695 (E_RNA) where: Base-Base interactions energy: -209.126 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.056 local terms energy: -89.696329 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -23.030 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -263.988034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.988034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.988034 (E_RNA) where: Base-Base interactions energy: -178.567 where: short stacking energy: -83.927 Base-Backbone interact. energy: -0.303 local terms energy: -85.118369 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -245.291909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.291909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.291909 (E_RNA) where: Base-Base interactions energy: -157.960 where: short stacking energy: -81.567 Base-Backbone interact. energy: 0.891 local terms energy: -88.223367 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -112.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.797956 (E_RNA) where: Base-Base interactions energy: -50.277 where: short stacking energy: -49.648 Base-Backbone interact. energy: 0.705 local terms energy: -63.225930 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -9.559 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -116.901648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.901648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.901648 (E_RNA) where: Base-Base interactions energy: -62.900 where: short stacking energy: -52.861 Base-Backbone interact. energy: -0.524 local terms energy: -53.478052 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -104.875069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.875069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.875069 (E_RNA) where: Base-Base interactions energy: -44.969 where: short stacking energy: -44.969 Base-Backbone interact. energy: -0.119 local terms energy: -59.787243 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -360.862911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.862911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.862911 (E_RNA) where: Base-Base interactions energy: -243.604 where: short stacking energy: -110.759 Base-Backbone interact. energy: -1.041 local terms energy: -116.217899 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -356.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.384293 (E_RNA) where: Base-Base interactions energy: -247.863 where: short stacking energy: -116.543 Base-Backbone interact. energy: 1.384 local terms energy: -109.905493 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -344.679351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.679351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.679351 (E_RNA) where: Base-Base interactions energy: -228.484 where: short stacking energy: -106.507 Base-Backbone interact. energy: -0.853 local terms energy: -115.342162 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -333.938902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938902 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -100.856 Base-Backbone interact. energy: -1.692 local terms energy: -107.172530 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -277.855215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.855215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.855215 (E_RNA) where: Base-Base interactions energy: -184.012 where: short stacking energy: -91.778 Base-Backbone interact. energy: 0.863 local terms energy: -94.706249 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -288.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.997171 (E_RNA) where: Base-Base interactions energy: -192.168 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.468 local terms energy: -96.361179 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -240.486704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.486704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.486704 (E_RNA) where: Base-Base interactions energy: -154.193 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.120 local terms energy: -86.173854 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -123.190514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.190514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.190514 (E_RNA) where: Base-Base interactions energy: -44.927 where: short stacking energy: -41.035 Base-Backbone interact. energy: -0.166 local terms energy: -78.097947 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -115.362347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.362347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.362347 (E_RNA) where: Base-Base interactions energy: -42.810 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.347 local terms energy: -72.204898 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -119.799374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.799374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.799374 (E_RNA) where: Base-Base interactions energy: -60.208 where: short stacking energy: -39.708 Base-Backbone interact. energy: -0.523 local terms energy: -59.068175 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -358.202567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.202567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.202567 (E_RNA) where: Base-Base interactions energy: -238.379 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.686 local terms energy: -119.137752 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -34.364 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -349.636517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.636517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.636517 (E_RNA) where: Base-Base interactions energy: -245.826 where: short stacking energy: -111.446 Base-Backbone interact. energy: -1.301 local terms energy: -102.509195 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -31.690 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -350.186329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.186329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186329 (E_RNA) where: Base-Base interactions energy: -241.845 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.819 local terms energy: -107.522741 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -31.955 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -336.748951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.748951 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -104.454 Base-Backbone interact. energy: -0.493 local terms energy: -108.312190 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -30.063 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: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -252.918503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.918503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.918503 (E_RNA) where: Base-Base interactions energy: -158.824 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.241 local terms energy: -93.853593 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -23.748 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -293.528792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.528792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.528792 (E_RNA) where: Base-Base interactions energy: -198.629 where: short stacking energy: -88.165 Base-Backbone interact. energy: 1.088 local terms energy: -95.987610 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -243.705482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.705482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.705482 (E_RNA) where: Base-Base interactions energy: -155.973 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.004 local terms energy: -87.727910 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -124.193388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.193388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.193388 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -46.523 Base-Backbone interact. energy: -0.646 local terms energy: -68.980853 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -116.651523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.651523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.651523 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.318 local terms energy: -68.001335 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -110.725326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.725326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.725326 (E_RNA) where: Base-Base interactions energy: -70.246 where: short stacking energy: -32.591 Base-Backbone interact. energy: -0.503 local terms energy: -39.976319 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -363.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.250238 (E_RNA) where: Base-Base interactions energy: -248.257 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.909 local terms energy: -114.084049 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -349.806219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.806219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.806219 (E_RNA) where: Base-Base interactions energy: -235.137 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.710 local terms energy: -113.958602 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -33.107 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -345.978891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.978891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.978891 (E_RNA) where: Base-Base interactions energy: -226.260 where: short stacking energy: -107.714 Base-Backbone interact. energy: -1.492 local terms energy: -118.227046 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -334.693783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.693783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.693783 (E_RNA) where: Base-Base interactions energy: -229.906 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.320 local terms energy: -104.467703 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -299.545384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.545384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.545384 (E_RNA) where: Base-Base interactions energy: -203.564 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.106 local terms energy: -95.875645 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -18.593 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -272.955592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.955592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.955592 (E_RNA) where: Base-Base interactions energy: -186.223 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.431 local terms energy: -86.301605 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -233.357825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.357825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.357825 (E_RNA) where: Base-Base interactions energy: -142.568 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.558 local terms energy: -90.231601 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -22.944 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -121.228666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.228666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.228666 (E_RNA) where: Base-Base interactions energy: -54.224 where: short stacking energy: -47.260 Base-Backbone interact. energy: -0.402 local terms energy: -66.602770 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -115.268252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.268252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.268252 (E_RNA) where: Base-Base interactions energy: -44.690 where: short stacking energy: -27.656 Base-Backbone interact. energy: -0.535 local terms energy: -70.043602 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -102.195029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.195029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.195029 (E_RNA) where: Base-Base interactions energy: -42.222 where: short stacking energy: -40.320 Base-Backbone interact. energy: -0.279 local terms energy: -59.694302 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -349.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.861385 (E_RNA) where: Base-Base interactions energy: -231.273 where: short stacking energy: -107.281 Base-Backbone interact. energy: -1.232 local terms energy: -117.356524 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -343.168748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.168748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.168748 (E_RNA) where: Base-Base interactions energy: -232.342 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.810 local terms energy: -110.017094 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -29.317 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -344.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.322864 (E_RNA) where: Base-Base interactions energy: -229.292 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.050 local terms energy: -114.980088 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -34.310 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -311.178374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.178374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.178374 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.085 local terms energy: -104.036753 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -338.690124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.690124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.690124 (E_RNA) where: Base-Base interactions energy: -230.874 where: short stacking energy: -105.003 Base-Backbone interact. energy: -0.669 local terms energy: -107.146373 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -282.455373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.455373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.455373 (E_RNA) where: Base-Base interactions energy: -180.624 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.062 local terms energy: -101.769356 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -250.558969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.558969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.558969 (E_RNA) where: Base-Base interactions energy: -162.887 where: short stacking energy: -85.351 Base-Backbone interact. energy: 0.006 local terms energy: -87.677742 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -113.043872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.043872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.043872 (E_RNA) where: Base-Base interactions energy: -42.813 where: short stacking energy: -40.782 Base-Backbone interact. energy: 1.214 local terms energy: -71.444502 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -1.963 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -105.893571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893571 (E_RNA) where: Base-Base interactions energy: -34.001 where: short stacking energy: -28.020 Base-Backbone interact. energy: -0.578 local terms energy: -71.314436 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -119.738005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.738005 (E_RNA) where: Base-Base interactions energy: -53.759 where: short stacking energy: -35.793 Base-Backbone interact. energy: -0.121 local terms energy: -65.857796 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -355.670433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.670433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.670433 (E_RNA) where: Base-Base interactions energy: -244.102 where: short stacking energy: -114.058 Base-Backbone interact. energy: -1.206 local terms energy: -110.363050 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -348.367995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.367995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.367995 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -113.145 Base-Backbone interact. energy: -0.308 local terms energy: -119.828412 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -351.966849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.966849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.966849 (E_RNA) where: Base-Base interactions energy: -229.162 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.088 local terms energy: -122.716997 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -18.692 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -303.749688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.749688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.749688 (E_RNA) where: Base-Base interactions energy: -197.679 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.013 local terms energy: -106.057716 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -319.946944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.946944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.946944 (E_RNA) where: Base-Base interactions energy: -218.293 where: short stacking energy: -94.707 Base-Backbone interact. energy: -0.505 local terms energy: -101.148707 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -264.911199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.911199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.911199 (E_RNA) where: Base-Base interactions energy: -178.893 where: short stacking energy: -89.397 Base-Backbone interact. energy: -0.192 local terms energy: -85.826473 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -19.349 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -250.083552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.083552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.083552 (E_RNA) where: Base-Base interactions energy: -158.164 where: short stacking energy: -83.208 Base-Backbone interact. energy: 1.968 local terms energy: -93.888126 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -22.355 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -156.069142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.069142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.069142 (E_RNA) where: Base-Base interactions energy: -79.835 where: short stacking energy: -54.137 Base-Backbone interact. energy: -0.297 local terms energy: -75.937169 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -133.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.615231 (E_RNA) where: Base-Base interactions energy: -53.145 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.479 local terms energy: -79.990685 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -103.804156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.804156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.804156 (E_RNA) where: Base-Base interactions energy: -39.635 where: short stacking energy: -37.090 Base-Backbone interact. energy: -0.363 local terms energy: -63.805928 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -0.459 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -359.979844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.979844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.979844 (E_RNA) where: Base-Base interactions energy: -242.507 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.644 local terms energy: -116.828732 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -34.209 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -353.305670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.305670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.305670 (E_RNA) where: Base-Base interactions energy: -234.544 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.085 local terms energy: -118.677238 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -343.896546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.896546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.896546 (E_RNA) where: Base-Base interactions energy: -230.431 where: short stacking energy: -109.494 Base-Backbone interact. energy: -0.816 local terms energy: -112.649768 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -329.804364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.804364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.804364 (E_RNA) where: Base-Base interactions energy: -230.773 where: short stacking energy: -101.429 Base-Backbone interact. energy: -0.616 local terms energy: -98.415633 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -310.964508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.964508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.964508 (E_RNA) where: Base-Base interactions energy: -205.050 where: short stacking energy: -89.464 Base-Backbone interact. energy: 0.156 local terms energy: -106.070573 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -10.587 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: 303 Temperature: 1.150000 Total energy: -246.905182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.905182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.905182 (E_RNA) where: Base-Base interactions energy: -153.862 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.013 local terms energy: -93.029994 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -23.641 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -253.665546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.665546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.665546 (E_RNA) where: Base-Base interactions energy: -165.577 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.125 local terms energy: -87.963840 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -16.922 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -158.630645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.630645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.630645 (E_RNA) where: Base-Base interactions energy: -87.645 where: short stacking energy: -41.176 Base-Backbone interact. energy: -0.599 local terms energy: -70.386705 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -4.436 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -109.388307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.388307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.388307 (E_RNA) where: Base-Base interactions energy: -40.314 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.398 local terms energy: -68.676289 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -5.581 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -112.184313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.184313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.184313 (E_RNA) where: Base-Base interactions energy: -52.211 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.306 local terms energy: -59.667482 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -365.606456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.606456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.606456 (E_RNA) where: Base-Base interactions energy: -248.983 where: short stacking energy: -106.689 Base-Backbone interact. energy: -1.339 local terms energy: -115.284160 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -344.906727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.906727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.906727 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.448 local terms energy: -104.904547 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -340.653450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.653450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.653450 (E_RNA) where: Base-Base interactions energy: -244.971 where: short stacking energy: -107.255 Base-Backbone interact. energy: -2.087 local terms energy: -93.594712 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -337.360977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.360977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.360977 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -96.929 Base-Backbone interact. energy: -0.646 local terms energy: -108.658220 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -29.237 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -275.661644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.661644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.661644 (E_RNA) where: Base-Base interactions energy: -179.015 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.750 local terms energy: -95.896459 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -23.440 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -299.936411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.936411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.936411 (E_RNA) where: Base-Base interactions energy: -210.632 where: short stacking energy: -95.436 Base-Backbone interact. energy: 4.118 local terms energy: -93.421935 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -235.271848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.271848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.271848 (E_RNA) where: Base-Base interactions energy: -146.908 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.239 local terms energy: -88.124679 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -172.431819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.431819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.431819 (E_RNA) where: Base-Base interactions energy: -94.194 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.811 local terms energy: -77.426482 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -128.536372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.536372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.536372 (E_RNA) where: Base-Base interactions energy: -54.845 where: short stacking energy: -40.720 Base-Backbone interact. energy: -0.176 local terms energy: -73.514476 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -5.329 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: 304 Temperature: 1.350000 Total energy: -111.297287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.297287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.297287 (E_RNA) where: Base-Base interactions energy: -42.301 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.349 local terms energy: -68.647262 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: 2.676 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -354.885099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.885099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.885099 (E_RNA) where: Base-Base interactions energy: -240.944 where: short stacking energy: -110.482 Base-Backbone interact. energy: -0.803 local terms energy: -113.138684 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -337.393141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.393141 (E_RNA) where: Base-Base interactions energy: -223.290 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.862 local terms energy: -113.241174 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -348.076022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.076022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.076022 (E_RNA) where: Base-Base interactions energy: -235.749 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.499 local terms energy: -111.828512 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -332.448789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.448789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.448789 (E_RNA) where: Base-Base interactions energy: -223.910 where: short stacking energy: -96.523 Base-Backbone interact. energy: -1.064 local terms energy: -107.474391 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -260.827469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.827469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.827469 (E_RNA) where: Base-Base interactions energy: -154.425 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.881 local terms energy: -105.521383 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -305.612290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.612290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.612290 (E_RNA) where: Base-Base interactions energy: -216.979 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.030 local terms energy: -88.602742 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -23.140 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: 305 Temperature: 1.200000 Total energy: -201.907738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.907738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.907738 (E_RNA) where: Base-Base interactions energy: -125.611 where: short stacking energy: -52.305 Base-Backbone interact. energy: 0.257 local terms energy: -76.553515 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -169.145060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.145060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.145060 (E_RNA) where: Base-Base interactions energy: -93.873 where: short stacking energy: -55.932 Base-Backbone interact. energy: 0.761 local terms energy: -76.032929 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -10.350 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -105.722694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.722694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.722694 (E_RNA) where: Base-Base interactions energy: -37.054 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.422 local terms energy: -68.246767 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -105.132030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132030 (E_RNA) where: Base-Base interactions energy: -41.117 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.741 local terms energy: -63.274407 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -16.405 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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -356.679833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.679833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.679833 (E_RNA) where: Base-Base interactions energy: -237.578 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.832 local terms energy: -118.269248 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -351.121360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.121360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.121360 (E_RNA) where: Base-Base interactions energy: -243.475 where: short stacking energy: -109.916 Base-Backbone interact. energy: -1.020 local terms energy: -106.626366 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -32.423 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -335.383832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.383832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.383832 (E_RNA) where: Base-Base interactions energy: -232.159 where: short stacking energy: -104.749 Base-Backbone interact. energy: -0.614 local terms energy: -102.611157 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -334.525745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.525745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.525745 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -93.971 Base-Backbone interact. energy: -0.081 local terms energy: -107.815632 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -303.152471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.152471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.152471 (E_RNA) where: Base-Base interactions energy: -203.272 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.639 local terms energy: -99.241771 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -254.415778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.415778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.415778 (E_RNA) where: Base-Base interactions energy: -160.232 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.010 local terms energy: -94.173079 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -183.408204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.408204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.408204 (E_RNA) where: Base-Base interactions energy: -109.198 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.124 local terms energy: -74.085579 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -192.000012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.000012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.000012 (E_RNA) where: Base-Base interactions energy: -112.099 where: short stacking energy: -53.758 Base-Backbone interact. energy: -0.584 local terms energy: -79.316478 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -2.988 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: 306 Temperature: 1.300000 Total energy: -109.891637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.891637 (E_RNA) where: Base-Base interactions energy: -39.176 where: short stacking energy: -15.018 Base-Backbone interact. energy: -0.175 local terms energy: -70.540320 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -105.980896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.980896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.980896 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -28.547 Base-Backbone interact. energy: -0.225 local terms energy: -70.460732 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -13.517 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -360.322459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.322459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.322459 (E_RNA) where: Base-Base interactions energy: -246.490 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.593 local terms energy: -113.239762 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -357.548905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.548905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.548905 (E_RNA) where: Base-Base interactions energy: -241.154 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.612 local terms energy: -115.783091 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -345.534741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.534741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.534741 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.401 local terms energy: -104.206230 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -306.979874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.979874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.979874 (E_RNA) where: Base-Base interactions energy: -212.662 where: short stacking energy: -92.708 Base-Backbone interact. energy: -0.511 local terms energy: -93.807351 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -25.530 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -341.231077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.231077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.231077 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.589 local terms energy: -111.772143 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -234.761318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.761318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.761318 (E_RNA) where: Base-Base interactions energy: -149.700 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.108 local terms energy: -84.953110 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -195.500291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.500291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.500291 (E_RNA) where: Base-Base interactions energy: -102.947 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.366 local terms energy: -92.187589 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -177.267494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.267494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.267494 (E_RNA) where: Base-Base interactions energy: -106.097 where: short stacking energy: -53.724 Base-Backbone interact. energy: -0.314 local terms energy: -70.856392 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -10.660 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -109.897235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.897235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.897235 (E_RNA) where: Base-Base interactions energy: -36.478 where: short stacking energy: -36.478 Base-Backbone interact. energy: 0.613 local terms energy: -74.032077 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -12.403 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -117.409013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.409013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.409013 (E_RNA) where: Base-Base interactions energy: -43.203 where: short stacking energy: -43.203 Base-Backbone interact. energy: -0.009 local terms energy: -74.197133 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -356.396472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.396472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.396472 (E_RNA) where: Base-Base interactions energy: -244.135 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.070 local terms energy: -112.191694 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -32.872 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -347.838495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.838495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.838495 (E_RNA) where: Base-Base interactions energy: -236.476 where: short stacking energy: -107.609 Base-Backbone interact. energy: -1.024 local terms energy: -110.337761 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -31.931 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -345.268625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.268625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.268625 (E_RNA) where: Base-Base interactions energy: -234.004 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.418 local terms energy: -110.846842 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -299.999530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.999530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.999530 (E_RNA) where: Base-Base interactions energy: -205.336 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.490 local terms energy: -94.173824 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -338.620292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.620292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.620292 (E_RNA) where: Base-Base interactions energy: -243.646 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.179 local terms energy: -94.795917 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -245.632053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.632053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.632053 (E_RNA) where: Base-Base interactions energy: -155.319 where: short stacking energy: -83.513 Base-Backbone interact. energy: -0.191 local terms energy: -90.122253 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -186.658045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.658045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.658045 (E_RNA) where: Base-Base interactions energy: -101.333 where: short stacking energy: -56.511 Base-Backbone interact. energy: -0.313 local terms energy: -85.012185 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -16.974 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -151.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.209335 (E_RNA) where: Base-Base interactions energy: -89.790 where: short stacking energy: -49.119 Base-Backbone interact. energy: -0.369 local terms energy: -61.050814 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: 4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -117.171284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.171284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.171284 (E_RNA) where: Base-Base interactions energy: -53.553 where: short stacking energy: -37.851 Base-Backbone interact. energy: -0.091 local terms energy: -63.527550 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -101.061272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.061272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.061272 (E_RNA) where: Base-Base interactions energy: -30.294 where: short stacking energy: -29.402 Base-Backbone interact. energy: 0.539 local terms energy: -71.306351 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -3.261 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -345.486601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.486601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.486601 (E_RNA) where: Base-Base interactions energy: -233.690 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.086 local terms energy: -111.710300 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -346.714552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.714552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.714552 (E_RNA) where: Base-Base interactions energy: -235.863 where: short stacking energy: -111.327 Base-Backbone interact. energy: -0.048 local terms energy: -110.803355 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -341.110051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.110051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.110051 (E_RNA) where: Base-Base interactions energy: -238.149 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.392 local terms energy: -102.569541 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -28.901 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -338.037609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.037609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.037609 (E_RNA) where: Base-Base interactions energy: -231.645 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.158 local terms energy: -106.234425 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -305.768625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.768625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.768625 (E_RNA) where: Base-Base interactions energy: -211.680 where: short stacking energy: -93.877 Base-Backbone interact. energy: -0.060 local terms energy: -94.029124 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -246.252847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.252847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.252847 (E_RNA) where: Base-Base interactions energy: -152.823 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.222 local terms energy: -93.208117 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -182.118672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.118672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.118672 (E_RNA) where: Base-Base interactions energy: -111.878 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.241 local terms energy: -69.999511 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -8.766 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -120.171140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.171140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.171140 (E_RNA) where: Base-Base interactions energy: -49.323 where: short stacking energy: -42.819 Base-Backbone interact. energy: -0.512 local terms energy: -70.336424 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -116.983526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.983526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.983526 (E_RNA) where: Base-Base interactions energy: -46.223 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.107 local terms energy: -70.653979 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -117.784479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.784479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.784479 (E_RNA) where: Base-Base interactions energy: -59.275 where: short stacking energy: -37.109 Base-Backbone interact. energy: 1.029 local terms energy: -59.537896 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -359.585019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.585019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585019 (E_RNA) where: Base-Base interactions energy: -250.462 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.628 local terms energy: -108.494399 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -345.809754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.809754 (E_RNA) where: Base-Base interactions energy: -231.837 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.900 local terms energy: -113.073157 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -350.166269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.166269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.166269 (E_RNA) where: Base-Base interactions energy: -243.843 where: short stacking energy: -114.030 Base-Backbone interact. energy: -0.423 local terms energy: -105.900550 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.437 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -341.232675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.232675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.232675 (E_RNA) where: Base-Base interactions energy: -239.538 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.067 local terms energy: -101.628046 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -314.958824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.958824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.958824 (E_RNA) where: Base-Base interactions energy: -214.936 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.010 local terms energy: -100.012998 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -269.687497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.687497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.687497 (E_RNA) where: Base-Base interactions energy: -171.197 where: short stacking energy: -96.549 Base-Backbone interact. energy: -0.003 local terms energy: -98.488168 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -186.086233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.086233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.086233 (E_RNA) where: Base-Base interactions energy: -112.354 where: short stacking energy: -53.395 Base-Backbone interact. energy: 2.144 local terms energy: -75.876143 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -182.188698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.188698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.188698 (E_RNA) where: Base-Base interactions energy: -109.510 where: short stacking energy: -53.817 Base-Backbone interact. energy: -0.199 local terms energy: -72.479466 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -124.197365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.197365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.197365 (E_RNA) where: Base-Base interactions energy: -55.842 where: short stacking energy: -42.751 Base-Backbone interact. energy: -0.076 local terms energy: -68.278917 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -105.224645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.224645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.224645 (E_RNA) where: Base-Base interactions energy: -35.908 where: short stacking energy: -22.685 Base-Backbone interact. energy: -0.247 local terms energy: -69.070132 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: 3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -352.579536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.579536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.579536 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.346 local terms energy: -118.435915 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -349.726862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.726862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.726862 (E_RNA) where: Base-Base interactions energy: -236.805 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.414 local terms energy: -112.507437 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -341.679079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.679079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.679079 (E_RNA) where: Base-Base interactions energy: -235.608 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.751 local terms energy: -105.319605 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -31.689 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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -338.342972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.342972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.342972 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.714 local terms energy: -109.451976 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -308.639520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.639520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.639520 (E_RNA) where: Base-Base interactions energy: -209.683 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.017 local terms energy: -98.939372 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -256.048971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.048971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.048971 (E_RNA) where: Base-Base interactions energy: -168.590 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.196 local terms energy: -87.262981 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -186.273007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.273007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.273007 (E_RNA) where: Base-Base interactions energy: -109.703 where: short stacking energy: -60.075 Base-Backbone interact. energy: 0.387 local terms energy: -76.957523 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -144.868975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.868975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.868975 (E_RNA) where: Base-Base interactions energy: -67.702 where: short stacking energy: -34.704 Base-Backbone interact. energy: 0.123 local terms energy: -77.289248 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -133.973934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.973934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.973934 (E_RNA) where: Base-Base interactions energy: -56.979 where: short stacking energy: -38.181 Base-Backbone interact. energy: -0.216 local terms energy: -76.779605 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -102.382992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.382992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.382992 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -35.145 Base-Backbone interact. energy: -0.174 local terms energy: -65.426676 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -353.634960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.634960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.634960 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -116.653 Base-Backbone interact. energy: -0.471 local terms energy: -108.358126 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -344.859005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.859005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.859005 (E_RNA) where: Base-Base interactions energy: -235.953 where: short stacking energy: -99.822 Base-Backbone interact. energy: -0.125 local terms energy: -108.781203 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -28.889 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -339.967225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.967225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.967225 (E_RNA) where: Base-Base interactions energy: -231.667 where: short stacking energy: -110.182 Base-Backbone interact. energy: -1.681 local terms energy: -106.619725 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -343.325197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.325197 (E_RNA) where: Base-Base interactions energy: -234.874 where: short stacking energy: -105.307 Base-Backbone interact. energy: -1.731 local terms energy: -106.720675 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -301.745248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.745248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.745248 (E_RNA) where: Base-Base interactions energy: -199.053 where: short stacking energy: -89.423 Base-Backbone interact. energy: -0.012 local terms energy: -102.681173 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -240.725855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.725855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.725855 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.276 local terms energy: -76.452960 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -169.411229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.411229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.411229 (E_RNA) where: Base-Base interactions energy: -87.454 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.016 local terms energy: -81.940946 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -131.900625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.900625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.900625 (E_RNA) where: Base-Base interactions energy: -52.026 where: short stacking energy: -52.026 Base-Backbone interact. energy: -0.089 local terms energy: -79.785630 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -12.665 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -111.898154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.898154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.898154 (E_RNA) where: Base-Base interactions energy: -51.912 where: short stacking energy: -40.907 Base-Backbone interact. energy: -0.427 local terms energy: -59.558716 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -1.005 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -135.508933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.508933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.508933 (E_RNA) where: Base-Base interactions energy: -59.788 where: short stacking energy: -34.445 Base-Backbone interact. energy: 0.197 local terms energy: -75.918143 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -355.042176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.042176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.042176 (E_RNA) where: Base-Base interactions energy: -245.162 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.516 local terms energy: -109.363359 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -350.146975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.146975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.146975 (E_RNA) where: Base-Base interactions energy: -241.572 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.352 local terms energy: -108.223700 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -342.087387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.087387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.087387 (E_RNA) where: Base-Base interactions energy: -234.053 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.212 local terms energy: -107.821891 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -299.529468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.529468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.529468 (E_RNA) where: Base-Base interactions energy: -210.247 where: short stacking energy: -84.479 Base-Backbone interact. energy: -0.663 local terms energy: -88.619477 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -333.987743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.987743 (E_RNA) where: Base-Base interactions energy: -237.506 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.034 local terms energy: -96.447346 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -247.485188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.485188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.485188 (E_RNA) where: Base-Base interactions energy: -160.301 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.542 local terms energy: -86.642196 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -21.053 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -131.026441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.026441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.026441 (E_RNA) where: Base-Base interactions energy: -56.906 where: short stacking energy: -35.846 Base-Backbone interact. energy: -0.513 local terms energy: -73.607765 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -10.409 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: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -122.991866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.991866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.991866 (E_RNA) where: Base-Base interactions energy: -43.911 where: short stacking energy: -42.664 Base-Backbone interact. energy: -0.282 local terms energy: -78.798510 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -8.893 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -107.020671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.020671 (E_RNA) where: Base-Base interactions energy: -37.980 where: short stacking energy: -38.862 Base-Backbone interact. energy: -0.355 local terms energy: -68.685570 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -125.247401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.247401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.247401 (E_RNA) where: Base-Base interactions energy: -58.331 where: short stacking energy: -42.144 Base-Backbone interact. energy: -1.747 local terms energy: -65.168704 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -357.598183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.598183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.598183 (E_RNA) where: Base-Base interactions energy: -241.218 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.714 local terms energy: -115.666871 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -355.780612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.780612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.780612 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -103.937 Base-Backbone interact. energy: -1.157 local terms energy: -102.296347 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -332.505808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.505808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.505808 (E_RNA) where: Base-Base interactions energy: -229.737 where: short stacking energy: -95.957 Base-Backbone interact. energy: -1.835 local terms energy: -100.933601 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -307.440357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.440357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.440357 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.005 local terms energy: -100.528518 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -24.605 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -331.805778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.805778 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.418 local terms energy: -103.251900 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -251.054848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.054848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.054848 (E_RNA) where: Base-Base interactions energy: -162.393 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.189 local terms energy: -88.472477 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -22.744 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: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -130.217682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.217682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.217682 (E_RNA) where: Base-Base interactions energy: -54.779 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.338 local terms energy: -75.101559 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -113.605335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.605335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.605335 (E_RNA) where: Base-Base interactions energy: -47.384 where: short stacking energy: -41.685 Base-Backbone interact. energy: 1.052 local terms energy: -67.273733 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -120.138674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.138674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.138674 (E_RNA) where: Base-Base interactions energy: -62.530 where: short stacking energy: -32.044 Base-Backbone interact. energy: -0.187 local terms energy: -57.421663 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: 5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -102.640204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.640204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.640204 (E_RNA) where: Base-Base interactions energy: -41.010 where: short stacking energy: -28.898 Base-Backbone interact. energy: -0.280 local terms energy: -61.350021 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: 1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -354.829019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.829019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.829019 (E_RNA) where: Base-Base interactions energy: -240.545 where: short stacking energy: -110.154 Base-Backbone interact. energy: 0.708 local terms energy: -114.991278 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -343.595829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.595829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.595829 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -99.838 Base-Backbone interact. energy: 0.097 local terms energy: -114.218207 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -334.257038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.257038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.257038 (E_RNA) where: Base-Base interactions energy: -230.455 where: short stacking energy: -103.681 Base-Backbone interact. energy: -0.825 local terms energy: -102.976264 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -338.065571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.065571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.065571 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -100.599 Base-Backbone interact. energy: -2.701 local terms energy: -108.037202 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -305.949181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.949181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.949181 (E_RNA) where: Base-Base interactions energy: -214.171 where: short stacking energy: -95.632 Base-Backbone interact. energy: 0.539 local terms energy: -92.316560 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -251.295302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.295302 (E_RNA) where: Base-Base interactions energy: -152.797 where: short stacking energy: -80.189 Base-Backbone interact. energy: -1.079 local terms energy: -97.419303 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -125.674120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.674120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.674120 (E_RNA) where: Base-Base interactions energy: -46.423 where: short stacking energy: -44.683 Base-Backbone interact. energy: -0.109 local terms energy: -79.141783 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -116.597426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.597426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.597426 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -34.367 Base-Backbone interact. energy: -0.236 local terms energy: -73.942029 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.391 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -112.643991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.643991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.643991 (E_RNA) where: Base-Base interactions energy: -50.471 where: short stacking energy: -41.358 Base-Backbone interact. energy: -0.476 local terms energy: -61.697624 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -1.073 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -111.010573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.010573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.010573 (E_RNA) where: Base-Base interactions energy: -57.471 where: short stacking energy: -34.462 Base-Backbone interact. energy: -0.302 local terms energy: -53.237611 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -362.517518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.517518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.517518 (E_RNA) where: Base-Base interactions energy: -251.515 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.216 local terms energy: -110.785813 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -352.346706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.346706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.346706 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.236 local terms energy: -117.588656 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -33.666 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: 316 Temperature: 1.000000 Total energy: -344.965518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.965518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.965518 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.896 local terms energy: -109.316344 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -31.032 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -338.236897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.236897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.236897 (E_RNA) where: Base-Base interactions energy: -233.997 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.066 local terms energy: -104.173655 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -28.559 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -307.547534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.547534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.547534 (E_RNA) where: Base-Base interactions energy: -215.424 where: short stacking energy: -95.551 Base-Backbone interact. energy: -0.884 local terms energy: -91.239923 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -252.277929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.277929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.277929 (E_RNA) where: Base-Base interactions energy: -161.427 where: short stacking energy: -80.529 Base-Backbone interact. energy: -1.214 local terms energy: -89.637560 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -137.947189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.947189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.947189 (E_RNA) where: Base-Base interactions energy: -57.173 where: short stacking energy: -48.694 Base-Backbone interact. energy: -0.102 local terms energy: -80.672146 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -8.832 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -134.277542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.277542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.277542 (E_RNA) where: Base-Base interactions energy: -58.710 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.894 local terms energy: -74.673819 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -9.894 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -123.016953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.016953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.016953 (E_RNA) where: Base-Base interactions energy: -58.660 where: short stacking energy: -37.190 Base-Backbone interact. energy: 1.333 local terms energy: -65.690500 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: 0.346 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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -100.106985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.106985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.106985 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -29.624 Base-Backbone interact. energy: -0.308 local terms energy: -62.271763 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -352.635866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.635866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.635866 (E_RNA) where: Base-Base interactions energy: -238.396 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.090 local terms energy: -114.149642 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -351.433962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.433962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.433962 (E_RNA) where: Base-Base interactions energy: -235.439 where: short stacking energy: -109.965 Base-Backbone interact. energy: -0.908 local terms energy: -115.086867 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -342.272862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.272862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.272862 (E_RNA) where: Base-Base interactions energy: -228.668 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.865 local terms energy: -112.740672 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -339.961167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.961167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.961167 (E_RNA) where: Base-Base interactions energy: -225.433 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.550 local terms energy: -113.978653 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -305.967794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.967794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.967794 (E_RNA) where: Base-Base interactions energy: -206.662 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.087 local terms energy: -99.218884 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -244.176589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.176589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.176589 (E_RNA) where: Base-Base interactions energy: -151.215 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.055 local terms energy: -92.907212 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -126.391549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.391549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.391549 (E_RNA) where: Base-Base interactions energy: -51.417 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.594 local terms energy: -74.380386 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -9.318 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: 317 Temperature: 1.250000 Total energy: -121.210965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.210965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.210965 (E_RNA) where: Base-Base interactions energy: -68.256 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.713 local terms energy: -52.241854 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: 0.197 tors. eta vs tors. theta energy: -1.118 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: 317 Temperature: 1.300000 Total energy: -121.906110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.906110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.906110 (E_RNA) where: Base-Base interactions energy: -48.540 where: short stacking energy: -37.900 Base-Backbone interact. energy: -0.149 local terms energy: -73.217180 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -107.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.033239 (E_RNA) where: Base-Base interactions energy: -43.130 where: short stacking energy: -32.511 Base-Backbone interact. energy: -0.890 local terms energy: -63.013718 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -11.087 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -356.641294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.641294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.641294 (E_RNA) where: Base-Base interactions energy: -251.321 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.261 local terms energy: -105.058660 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -33.048 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -344.207052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.207052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.207052 (E_RNA) where: Base-Base interactions energy: -237.697 where: short stacking energy: -108.645 Base-Backbone interact. energy: -0.582 local terms energy: -105.928107 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -31.286 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -344.775418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.775418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775418 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.859 local terms energy: -113.692765 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -348.083483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.083483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.083483 (E_RNA) where: Base-Base interactions energy: -235.288 where: short stacking energy: -111.023 Base-Backbone interact. energy: -0.244 local terms energy: -112.551625 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -305.170598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.170598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.170598 (E_RNA) where: Base-Base interactions energy: -205.327 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.002 local terms energy: -99.841322 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -25.851 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -302.773894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.773894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773894 (E_RNA) where: Base-Base interactions energy: -204.153 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.375 local terms energy: -98.245539 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -167.721945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.721945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.721945 (E_RNA) where: Base-Base interactions energy: -96.618 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.170 local terms energy: -70.933703 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -10.531 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: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -122.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.365859 (E_RNA) where: Base-Base interactions energy: -63.801 where: short stacking energy: -41.125 Base-Backbone interact. energy: 0.068 local terms energy: -58.633507 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -123.983955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.983955 (E_RNA) where: Base-Base interactions energy: -49.008 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.171 local terms energy: -74.805311 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -110.824067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.824067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.824067 (E_RNA) where: Base-Base interactions energy: -41.161 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.161 local terms energy: -69.501639 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -358.182612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.182612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.182612 (E_RNA) where: Base-Base interactions energy: -243.430 where: short stacking energy: -100.138 Base-Backbone interact. energy: 0.320 local terms energy: -115.073241 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -341.881238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.881238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.881238 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -106.770 Base-Backbone interact. energy: -0.053 local terms energy: -111.941716 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -31.460 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -330.266812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.266812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.266812 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.210 local terms energy: -101.408653 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -310.713585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.713585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.713585 (E_RNA) where: Base-Base interactions energy: -209.748 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.017 local terms energy: -100.948083 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -326.604177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.604177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.604177 (E_RNA) where: Base-Base interactions energy: -230.192 where: short stacking energy: -106.663 Base-Backbone interact. energy: -1.224 local terms energy: -95.187852 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -284.402474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.402474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.402474 (E_RNA) where: Base-Base interactions energy: -191.694 where: short stacking energy: -85.626 Base-Backbone interact. energy: 0.697 local terms energy: -93.406097 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -19.694 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -155.560514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.560514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.560514 (E_RNA) where: Base-Base interactions energy: -80.195 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.412 local terms energy: -74.954141 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -114.808259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.808259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.808259 (E_RNA) where: Base-Base interactions energy: -54.300 where: short stacking energy: -40.579 Base-Backbone interact. energy: -0.035 local terms energy: -60.473656 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -101.501711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.501711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.501711 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -29.801 Base-Backbone interact. energy: -1.136 local terms energy: -57.452572 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: 4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -101.923723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.923723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.923723 (E_RNA) where: Base-Base interactions energy: -38.795 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.341 local terms energy: -62.787869 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.786 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -355.620653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.620653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.620653 (E_RNA) where: Base-Base interactions energy: -248.160 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.408 local terms energy: -107.052602 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -350.551444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.551444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.551444 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -107.204 Base-Backbone interact. energy: -0.503 local terms energy: -113.122621 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -339.160951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.160951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.160951 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -97.450 Base-Backbone interact. energy: -0.808 local terms energy: -107.958451 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -27.901 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -301.390304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.390304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.390304 (E_RNA) where: Base-Base interactions energy: -201.860 where: short stacking energy: -89.110 Base-Backbone interact. energy: -0.664 local terms energy: -98.865770 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -319.417958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.417958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.417958 (E_RNA) where: Base-Base interactions energy: -224.104 where: short stacking energy: -100.501 Base-Backbone interact. energy: -0.066 local terms energy: -95.247790 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -300.056630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.056630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.056630 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -78.542 Base-Backbone interact. energy: -2.940 local terms energy: -96.041114 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -128.601486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.601486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.601486 (E_RNA) where: Base-Base interactions energy: -63.509 where: short stacking energy: -49.207 Base-Backbone interact. energy: 0.120 local terms energy: -65.212264 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -117.218088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.218088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.218088 (E_RNA) where: Base-Base interactions energy: -45.397 where: short stacking energy: -43.352 Base-Backbone interact. energy: -0.363 local terms energy: -71.458510 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -128.964554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.964554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.964554 (E_RNA) where: Base-Base interactions energy: -63.266 where: short stacking energy: -58.324 Base-Backbone interact. energy: -0.377 local terms energy: -65.322183 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -113.474680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.474680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.474680 (E_RNA) where: Base-Base interactions energy: -50.655 where: short stacking energy: -48.613 Base-Backbone interact. energy: -0.079 local terms energy: -62.740721 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -356.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.412178 (E_RNA) where: Base-Base interactions energy: -245.716 where: short stacking energy: -108.545 Base-Backbone interact. energy: -2.159 local terms energy: -108.537507 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -345.557149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.557149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.557149 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.906 local terms energy: -110.719562 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -343.835335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.835335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.835335 (E_RNA) where: Base-Base interactions energy: -239.121 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.042 local terms energy: -104.672460 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -313.168931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.168931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.168931 (E_RNA) where: Base-Base interactions energy: -207.695 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.920 local terms energy: -104.554648 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -306.225102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.225102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.225102 (E_RNA) where: Base-Base interactions energy: -213.523 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.385 local terms energy: -92.317552 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -286.680238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.680238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.680238 (E_RNA) where: Base-Base interactions energy: -188.147 where: short stacking energy: -89.236 Base-Backbone interact. energy: -1.125 local terms energy: -97.408599 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -135.968759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.968759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.968759 (E_RNA) where: Base-Base interactions energy: -63.308 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.024 local terms energy: -72.636933 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -4.903 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -112.457554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.457554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.457554 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -42.047 Base-Backbone interact. energy: 0.074 local terms energy: -68.733259 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -111.329736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.329736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.329736 (E_RNA) where: Base-Base interactions energy: -44.718 where: short stacking energy: -28.000 Base-Backbone interact. energy: -0.388 local terms energy: -66.224289 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -115.176359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.176359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.176359 (E_RNA) where: Base-Base interactions energy: -56.663 where: short stacking energy: -53.066 Base-Backbone interact. energy: -0.073 local terms energy: -58.440013 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -5.324 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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -358.472886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.472886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.472886 (E_RNA) where: Base-Base interactions energy: -242.271 where: short stacking energy: -105.466 Base-Backbone interact. energy: -0.008 local terms energy: -116.194685 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -34.032 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -353.075731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.075731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.075731 (E_RNA) where: Base-Base interactions energy: -250.019 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.197 local terms energy: -102.859980 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -315.462665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.462665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.462665 (E_RNA) where: Base-Base interactions energy: -213.268 where: short stacking energy: -95.447 Base-Backbone interact. energy: 0.758 local terms energy: -102.952337 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -25.786 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -328.836630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.836630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.836630 (E_RNA) where: Base-Base interactions energy: -225.292 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.923 local terms energy: -102.621677 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -298.442318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.442318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.442318 (E_RNA) where: Base-Base interactions energy: -199.751 where: short stacking energy: -89.658 Base-Backbone interact. energy: 1.035 local terms energy: -99.726450 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -324.483432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.483432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483432 (E_RNA) where: Base-Base interactions energy: -224.625 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.793 local terms energy: -99.065837 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -145.986234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.986234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.986234 (E_RNA) where: Base-Base interactions energy: -77.336 where: short stacking energy: -45.427 Base-Backbone interact. energy: -1.174 local terms energy: -67.476082 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -120.324949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.324949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.324949 (E_RNA) where: Base-Base interactions energy: -49.163 where: short stacking energy: -49.163 Base-Backbone interact. energy: -0.125 local terms energy: -71.036982 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -112.402557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.402557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.402557 (E_RNA) where: Base-Base interactions energy: -58.136 where: short stacking energy: -36.208 Base-Backbone interact. energy: 1.102 local terms energy: -55.367869 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -112.074430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.074430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.074430 (E_RNA) where: Base-Base interactions energy: -46.678 where: short stacking energy: -17.446 Base-Backbone interact. energy: -0.610 local terms energy: -64.786613 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: 0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -359.203263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.203263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.203263 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.220 local terms energy: -116.884190 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -340.694419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.694419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.694419 (E_RNA) where: Base-Base interactions energy: -237.974 where: short stacking energy: -105.038 Base-Backbone interact. energy: -1.091 local terms energy: -101.628960 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -29.550 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -322.206257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.206257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.206257 (E_RNA) where: Base-Base interactions energy: -210.610 where: short stacking energy: -96.538 Base-Backbone interact. energy: -0.145 local terms energy: -111.451488 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -25.901 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -341.878536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.878536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.878536 (E_RNA) where: Base-Base interactions energy: -245.143 where: short stacking energy: -107.115 Base-Backbone interact. energy: -0.897 local terms energy: -95.839353 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -308.552733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.552733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.552733 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -93.830 Base-Backbone interact. energy: -1.355 local terms energy: -98.763346 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -26.784 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -324.936085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.936085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.936085 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -98.515 Base-Backbone interact. energy: 0.692 local terms energy: -107.812886 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -33.875 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -173.780458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.780458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.780458 (E_RNA) where: Base-Base interactions energy: -96.184 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.044 local terms energy: -77.552501 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -119.091103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.091103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.091103 (E_RNA) where: Base-Base interactions energy: -43.059 where: short stacking energy: -43.059 Base-Backbone interact. energy: -0.095 local terms energy: -75.936318 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -123.715003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.715003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.715003 (E_RNA) where: Base-Base interactions energy: -45.312 where: short stacking energy: -45.312 Base-Backbone interact. energy: 2.163 local terms energy: -80.566492 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -97.724830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.724830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.724830 (E_RNA) where: Base-Base interactions energy: -42.160 where: short stacking energy: -42.160 Base-Backbone interact. energy: -0.542 local terms energy: -55.023006 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -357.028079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.028079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.028079 (E_RNA) where: Base-Base interactions energy: -240.828 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.101 local terms energy: -116.098939 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -359.832153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.832153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.832153 (E_RNA) where: Base-Base interactions energy: -249.063 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.493 local terms energy: -110.275750 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -346.176823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.176823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.176823 (E_RNA) where: Base-Base interactions energy: -237.933 where: short stacking energy: -106.440 Base-Backbone interact. energy: -1.137 local terms energy: -107.106807 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -310.607065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.607065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.607065 (E_RNA) where: Base-Base interactions energy: -215.226 where: short stacking energy: -91.609 Base-Backbone interact. energy: -1.343 local terms energy: -94.038038 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -320.789592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.789592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.789592 (E_RNA) where: Base-Base interactions energy: -222.807 where: short stacking energy: -91.999 Base-Backbone interact. energy: -1.275 local terms energy: -96.707919 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -293.947271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.947271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.947271 (E_RNA) where: Base-Base interactions energy: -191.207 where: short stacking energy: -79.360 Base-Backbone interact. energy: -0.203 local terms energy: -102.536757 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -173.807327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.807327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.807327 (E_RNA) where: Base-Base interactions energy: -98.608 where: short stacking energy: -64.083 Base-Backbone interact. energy: -0.970 local terms energy: -74.229150 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.370 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -114.563709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.563709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.563709 (E_RNA) where: Base-Base interactions energy: -55.149 where: short stacking energy: -55.149 Base-Backbone interact. energy: 0.697 local terms energy: -60.112520 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -114.075242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.075242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.075242 (E_RNA) where: Base-Base interactions energy: -43.328 where: short stacking energy: -41.728 Base-Backbone interact. energy: -0.259 local terms energy: -70.488669 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -102.538353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.538353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.538353 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -32.228 Base-Backbone interact. energy: 1.327 local terms energy: -62.796858 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -348.590654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.590654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.590654 (E_RNA) where: Base-Base interactions energy: -238.062 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.922 local terms energy: -109.607231 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -34.649 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: 325 Temperature: 0.950000 Total energy: -353.575470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.575470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.575470 (E_RNA) where: Base-Base interactions energy: -246.923 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.162 local terms energy: -106.490709 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -349.450143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.450143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.450143 (E_RNA) where: Base-Base interactions energy: -231.198 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.809 local terms energy: -117.443324 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -327.495735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.495735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.495735 (E_RNA) where: Base-Base interactions energy: -226.948 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.698 local terms energy: -99.850245 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -299.705289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.705289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.705289 (E_RNA) where: Base-Base interactions energy: -201.459 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.063 local terms energy: -98.183588 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -283.752851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.752851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.752851 (E_RNA) where: Base-Base interactions energy: -195.902 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.221 local terms energy: -87.629483 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -177.031786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.031786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.031786 (E_RNA) where: Base-Base interactions energy: -106.270 where: short stacking energy: -57.793 Base-Backbone interact. energy: 3.069 local terms energy: -73.831250 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -161.082697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.082697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.082697 (E_RNA) where: Base-Base interactions energy: -84.283 where: short stacking energy: -54.188 Base-Backbone interact. energy: 0.473 local terms energy: -77.272857 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -111.327499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.327499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.327499 (E_RNA) where: Base-Base interactions energy: -44.169 where: short stacking energy: -40.373 Base-Backbone interact. energy: -0.125 local terms energy: -67.033488 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -3.736 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: 325 Temperature: 1.350000 Total energy: -115.912659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.912659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.912659 (E_RNA) where: Base-Base interactions energy: -47.865 where: short stacking energy: -47.865 Base-Backbone interact. energy: 0.138 local terms energy: -68.185528 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -364.433808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.433808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.433808 (E_RNA) where: Base-Base interactions energy: -246.421 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.446 local terms energy: -117.566858 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -342.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.205252 (E_RNA) where: Base-Base interactions energy: -234.152 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.326 local terms energy: -107.726741 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -344.571606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.571606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.571606 (E_RNA) where: Base-Base interactions energy: -242.740 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.215 local terms energy: -101.616024 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -335.043152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.043152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.043152 (E_RNA) where: Base-Base interactions energy: -226.091 where: short stacking energy: -109.579 Base-Backbone interact. energy: -0.369 local terms energy: -108.583476 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -32.780 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -298.383363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.383363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.383363 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -83.366 Base-Backbone interact. energy: -0.244 local terms energy: -102.656213 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -274.874214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.874214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.874214 (E_RNA) where: Base-Base interactions energy: -191.949 where: short stacking energy: -83.339 Base-Backbone interact. energy: -0.647 local terms energy: -82.278893 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -172.857610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.857610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.857610 (E_RNA) where: Base-Base interactions energy: -95.765 where: short stacking energy: -57.480 Base-Backbone interact. energy: -0.198 local terms energy: -76.895236 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -10.874 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -157.639427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.639427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.639427 (E_RNA) where: Base-Base interactions energy: -94.841 where: short stacking energy: -40.607 Base-Backbone interact. energy: -0.853 local terms energy: -61.944984 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: 3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -106.851424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.851424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.851424 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -39.338 Base-Backbone interact. energy: -0.654 local terms energy: -51.941314 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -112.330213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.330213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.330213 (E_RNA) where: Base-Base interactions energy: -55.032 where: short stacking energy: -41.658 Base-Backbone interact. energy: 1.459 local terms energy: -58.757159 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -11.089 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: 327 Temperature: 0.900000 Total energy: -362.736005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.736005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.736005 (E_RNA) where: Base-Base interactions energy: -248.945 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.601 local terms energy: -113.189536 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -32.489 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -341.850815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.850815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.850815 (E_RNA) where: Base-Base interactions energy: -229.771 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.527 local terms energy: -111.552411 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -344.463303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.463303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.463303 (E_RNA) where: Base-Base interactions energy: -240.337 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.423 local terms energy: -103.702684 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -34.763 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -342.718501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.718501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.718501 (E_RNA) where: Base-Base interactions energy: -234.656 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.029 local terms energy: -108.032870 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -32.304 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: 327 Temperature: 1.100000 Total energy: -299.916054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.916054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.916054 (E_RNA) where: Base-Base interactions energy: -199.127 where: short stacking energy: -86.695 Base-Backbone interact. energy: -0.198 local terms energy: -100.591892 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -248.676919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.676919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.676919 (E_RNA) where: Base-Base interactions energy: -170.426 where: short stacking energy: -70.015 Base-Backbone interact. energy: -1.480 local terms energy: -76.771295 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -161.277089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.277089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.277089 (E_RNA) where: Base-Base interactions energy: -93.491 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.398 local terms energy: -67.387956 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -129.903665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.903665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.903665 (E_RNA) where: Base-Base interactions energy: -60.027 where: short stacking energy: -42.186 Base-Backbone interact. energy: -1.037 local terms energy: -68.839651 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -153.865572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.865572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.865572 (E_RNA) where: Base-Base interactions energy: -80.001 where: short stacking energy: -44.252 Base-Backbone interact. energy: -1.099 local terms energy: -72.765221 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -104.323030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.323030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.323030 (E_RNA) where: Base-Base interactions energy: -40.088 where: short stacking energy: -32.933 Base-Backbone interact. energy: 1.941 local terms energy: -66.175260 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -361.550704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.550704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.550704 (E_RNA) where: Base-Base interactions energy: -246.322 where: short stacking energy: -113.913 Base-Backbone interact. energy: 1.048 local terms energy: -116.276641 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -334.315781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.315781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.315781 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -95.575 Base-Backbone interact. energy: -2.019 local terms energy: -99.975869 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -347.810782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.810782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.810782 (E_RNA) where: Base-Base interactions energy: -238.589 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.829 local terms energy: -108.392525 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -333.927208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.927208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.927208 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.287 local terms energy: -100.108468 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -302.086340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.086340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.086340 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.442 local terms energy: -96.707311 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -11.195 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -245.045567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.045567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.045567 (E_RNA) where: Base-Base interactions energy: -158.593 where: short stacking energy: -68.337 Base-Backbone interact. energy: -0.217 local terms energy: -86.236369 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -124.092711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.092711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.092711 (E_RNA) where: Base-Base interactions energy: -55.173 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.315 local terms energy: -68.605062 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -109.880062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.880062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.880062 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -29.558 Base-Backbone interact. energy: -0.198 local terms energy: -72.431803 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -137.506391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.506391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.506391 (E_RNA) where: Base-Base interactions energy: -85.722 where: short stacking energy: -46.123 Base-Backbone interact. energy: 1.775 local terms energy: -53.559009 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -132.437185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.437185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.437185 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -39.329 Base-Backbone interact. energy: -0.310 local terms energy: -62.720819 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -354.613774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.613774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.613774 (E_RNA) where: Base-Base interactions energy: -241.914 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.323 local terms energy: -112.376866 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -354.328502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.328502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328502 (E_RNA) where: Base-Base interactions energy: -241.349 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.002 local terms energy: -112.978091 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -34.757 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -323.223246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.223246 (E_RNA) where: Base-Base interactions energy: -224.206 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.985 local terms energy: -98.031703 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -321.913698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.913698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.913698 (E_RNA) where: Base-Base interactions energy: -221.752 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.013 local terms energy: -100.148680 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -22.978 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -341.724692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.724692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.724692 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -105.399 Base-Backbone interact. energy: -0.012 local terms energy: -110.846621 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -262.106705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.106705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.106705 (E_RNA) where: Base-Base interactions energy: -183.584 where: short stacking energy: -74.231 Base-Backbone interact. energy: 2.302 local terms energy: -80.824983 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -131.043292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.043292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.043292 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -45.816 Base-Backbone interact. energy: 1.084 local terms energy: -76.563922 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -16.072 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -162.643362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.643362 (E_RNA) where: Base-Base interactions energy: -96.959 where: short stacking energy: -58.852 Base-Backbone interact. energy: -0.893 local terms energy: -64.791672 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -105.212727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.212727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.212727 (E_RNA) where: Base-Base interactions energy: -52.811 where: short stacking energy: -43.560 Base-Backbone interact. energy: -1.215 local terms energy: -51.186910 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: 2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -111.243921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.243921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.243921 (E_RNA) where: Base-Base interactions energy: -39.744 where: short stacking energy: -39.744 Base-Backbone interact. energy: -0.153 local terms energy: -71.347376 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -359.995755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.995755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.995755 (E_RNA) where: Base-Base interactions energy: -246.548 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.605 local terms energy: -112.842458 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -354.994678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.994678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994678 (E_RNA) where: Base-Base interactions energy: -241.177 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.813 local terms energy: -113.003943 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -31.980 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: 330 Temperature: 1.000000 Total energy: -334.899989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.899989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.899989 (E_RNA) where: Base-Base interactions energy: -236.882 where: short stacking energy: -105.419 Base-Backbone interact. energy: -0.995 local terms energy: -97.022601 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -328.678817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.678817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.678817 (E_RNA) where: Base-Base interactions energy: -231.213 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.687 local terms energy: -96.778747 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -330.999829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.999829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.999829 (E_RNA) where: Base-Base interactions energy: -220.964 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.007 local terms energy: -110.028421 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -253.102244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.102244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.102244 (E_RNA) where: Base-Base interactions energy: -172.900 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.358 local terms energy: -79.844665 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -129.157000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.157000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.157000 (E_RNA) where: Base-Base interactions energy: -61.088 where: short stacking energy: -41.762 Base-Backbone interact. energy: 0.404 local terms energy: -68.472926 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -125.832178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.832178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.832178 (E_RNA) where: Base-Base interactions energy: -66.992 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.771 local terms energy: -58.069634 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: 0.836 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: 330 Temperature: 1.300000 Total energy: -146.370053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.370053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.370053 (E_RNA) where: Base-Base interactions energy: -68.550 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.198 local terms energy: -77.621085 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -106.778919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.778919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.778919 (E_RNA) where: Base-Base interactions energy: -40.841 where: short stacking energy: -35.002 Base-Backbone interact. energy: -0.084 local terms energy: -65.854544 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: 1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -354.095845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.095845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.095845 (E_RNA) where: Base-Base interactions energy: -238.256 where: short stacking energy: -103.479 Base-Backbone interact. energy: -0.558 local terms energy: -115.281825 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -28.345 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -346.087538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.087538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.087538 (E_RNA) where: Base-Base interactions energy: -240.081 where: short stacking energy: -100.204 Base-Backbone interact. energy: -0.996 local terms energy: -105.010145 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -11.909 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -336.743450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.743450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.743450 (E_RNA) where: Base-Base interactions energy: -234.489 where: short stacking energy: -105.371 Base-Backbone interact. energy: -1.359 local terms energy: -100.894824 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -31.857 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -342.312866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.312866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.312866 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -99.085 Base-Backbone interact. energy: -2.240 local terms energy: -109.884296 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -31.345 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -320.047913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.047913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.047913 (E_RNA) where: Base-Base interactions energy: -221.042 where: short stacking energy: -82.158 Base-Backbone interact. energy: -1.079 local terms energy: -97.926364 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -19.250 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -252.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.770847 (E_RNA) where: Base-Base interactions energy: -162.158 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.905 local terms energy: -89.707866 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -6.469 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: 331 Temperature: 1.200000 Total energy: -127.262381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.262381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.262381 (E_RNA) where: Base-Base interactions energy: -57.266 where: short stacking energy: -54.373 Base-Backbone interact. energy: -1.949 local terms energy: -68.047832 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.730 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -139.397371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.397371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.397371 (E_RNA) where: Base-Base interactions energy: -67.793 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.279 local terms energy: -71.324784 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -5.551 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: 331 Temperature: 1.300000 Total energy: -115.474697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.474697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.474697 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.544 local terms energy: -69.936988 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -105.268340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.268340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.268340 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.381 local terms energy: -67.433678 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -1.786 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -354.578818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.578818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.578818 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.370 local terms energy: -110.007689 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -26.647 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -343.624819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.624819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.624819 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.175 local terms energy: -105.605374 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -350.127429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.127429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.127429 (E_RNA) where: Base-Base interactions energy: -249.156 where: short stacking energy: -110.246 Base-Backbone interact. energy: -0.651 local terms energy: -100.320272 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.268 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: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -333.176416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.176416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.176416 (E_RNA) where: Base-Base interactions energy: -228.825 where: short stacking energy: -92.801 Base-Backbone interact. energy: -1.754 local terms energy: -102.596809 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -312.855272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.855272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.855272 (E_RNA) where: Base-Base interactions energy: -225.993 where: short stacking energy: -87.655 Base-Backbone interact. energy: -0.341 local terms energy: -86.521102 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -233.282511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.282511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.282511 (E_RNA) where: Base-Base interactions energy: -144.954 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.736 local terms energy: -87.592613 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -123.197794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.197794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.197794 (E_RNA) where: Base-Base interactions energy: -45.550 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.893 local terms energy: -76.754311 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -139.667327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.667327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.667327 (E_RNA) where: Base-Base interactions energy: -64.831 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.110 local terms energy: -74.726485 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -12.026 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -107.127630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.127630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.127630 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -30.136 Base-Backbone interact. energy: -0.753 local terms energy: -70.602061 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -10.017 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: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -104.195920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.195920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.195920 (E_RNA) where: Base-Base interactions energy: -38.768 where: short stacking energy: -37.738 Base-Backbone interact. energy: -0.312 local terms energy: -65.115724 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -15.379 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: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -353.455402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.455402 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -95.712 Base-Backbone interact. energy: -1.220 local terms energy: -110.030714 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -341.462417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.462417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.462417 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.130 local terms energy: -98.630272 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -31.031 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -339.461582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.461582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.461582 (E_RNA) where: Base-Base interactions energy: -238.051 where: short stacking energy: -100.474 Base-Backbone interact. energy: 2.032 local terms energy: -103.441840 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -337.715887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.715887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.715887 (E_RNA) where: Base-Base interactions energy: -237.861 where: short stacking energy: -99.313 Base-Backbone interact. energy: -0.107 local terms energy: -99.747285 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -300.646086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.646086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.646086 (E_RNA) where: Base-Base interactions energy: -216.601 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.518 local terms energy: -83.526840 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -18.148 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -233.548225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.548225 (E_RNA) where: Base-Base interactions energy: -144.185 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.141 local terms energy: -89.221948 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -14.099 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -131.292233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.292233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.292233 (E_RNA) where: Base-Base interactions energy: -60.889 where: short stacking energy: -55.533 Base-Backbone interact. energy: -0.379 local terms energy: -70.024513 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -116.010672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.010672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.010672 (E_RNA) where: Base-Base interactions energy: -44.212 where: short stacking energy: -43.267 Base-Backbone interact. energy: -0.510 local terms energy: -71.288396 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -119.557773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.557773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.557773 (E_RNA) where: Base-Base interactions energy: -44.860 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.136 local terms energy: -74.562065 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -103.539467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.539467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.539467 (E_RNA) where: Base-Base interactions energy: -55.870 where: short stacking energy: -52.796 Base-Backbone interact. energy: 0.111 local terms energy: -47.779968 where: bonds (distance) C4'-P energy: -5.761 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -353.513361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.513361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.513361 (E_RNA) where: Base-Base interactions energy: -241.673 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.783 local terms energy: -111.056602 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -344.796621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.796621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.796621 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.012 local terms energy: -116.248121 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -341.103376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.103376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.103376 (E_RNA) where: Base-Base interactions energy: -233.236 where: short stacking energy: -104.976 Base-Backbone interact. energy: -1.488 local terms energy: -106.379831 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -334.410967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.410967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.410967 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.024 local terms energy: -100.676018 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -10.067 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -30.608 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -298.969020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.969020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.969020 (E_RNA) where: Base-Base interactions energy: -209.025 where: short stacking energy: -89.723 Base-Backbone interact. energy: 0.046 local terms energy: -89.990655 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -267.059378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.059378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.059378 (E_RNA) where: Base-Base interactions energy: -168.119 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.081 local terms energy: -98.858594 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -121.073370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.073370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.073370 (E_RNA) where: Base-Base interactions energy: -54.901 where: short stacking energy: -43.352 Base-Backbone interact. energy: -0.096 local terms energy: -66.075578 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -123.358646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.358646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.358646 (E_RNA) where: Base-Base interactions energy: -56.179 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.157 local terms energy: -67.022710 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -112.094444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.094444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.094444 (E_RNA) where: Base-Base interactions energy: -42.250 where: short stacking energy: -29.118 Base-Backbone interact. energy: -0.228 local terms energy: -69.616903 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -113.619742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.619742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.619742 (E_RNA) where: Base-Base interactions energy: -52.404 where: short stacking energy: -42.430 Base-Backbone interact. energy: -0.181 local terms energy: -61.034757 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -5.617 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -348.994688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994688 (E_RNA) where: Base-Base interactions energy: -242.524 where: short stacking energy: -107.317 Base-Backbone interact. energy: -0.519 local terms energy: -105.952372 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -348.023727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.023727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.023727 (E_RNA) where: Base-Base interactions energy: -238.268 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.016 local terms energy: -109.740199 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -334.268180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.268180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.268180 (E_RNA) where: Base-Base interactions energy: -222.803 where: short stacking energy: -99.699 Base-Backbone interact. energy: -0.051 local terms energy: -111.413552 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -336.647287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.647287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.647287 (E_RNA) where: Base-Base interactions energy: -227.429 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.540 local terms energy: -108.678054 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -35.146 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -320.689442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.689442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.689442 (E_RNA) where: Base-Base interactions energy: -216.879 where: short stacking energy: -93.796 Base-Backbone interact. energy: -0.027 local terms energy: -103.783442 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -274.996682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.996682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.996682 (E_RNA) where: Base-Base interactions energy: -185.425 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.232 local terms energy: -89.339635 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -17.279 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -117.748162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.748162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.748162 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.222 local terms energy: -69.846052 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -122.860509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.860509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.860509 (E_RNA) where: Base-Base interactions energy: -46.533 where: short stacking energy: -40.512 Base-Backbone interact. energy: -0.265 local terms energy: -76.062153 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -110.934488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.934488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934488 (E_RNA) where: Base-Base interactions energy: -53.326 where: short stacking energy: -49.116 Base-Backbone interact. energy: -0.156 local terms energy: -57.453010 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -120.139125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.139125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.139125 (E_RNA) where: Base-Base interactions energy: -53.352 where: short stacking energy: -38.062 Base-Backbone interact. energy: 0.040 local terms energy: -66.826845 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -363.540060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.540060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.540060 (E_RNA) where: Base-Base interactions energy: -247.799 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.584 local terms energy: -115.157165 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -344.481185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.481185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.481185 (E_RNA) where: Base-Base interactions energy: -230.119 where: short stacking energy: -100.828 Base-Backbone interact. energy: -1.660 local terms energy: -112.702579 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -342.906533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.906533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.906533 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.422 local terms energy: -114.515706 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -331.932798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.932798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.932798 (E_RNA) where: Base-Base interactions energy: -226.975 where: short stacking energy: -97.336 Base-Backbone interact. energy: -0.004 local terms energy: -104.954091 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -307.789469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.789469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.789469 (E_RNA) where: Base-Base interactions energy: -213.049 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.306 local terms energy: -94.434203 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -281.444988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.444988 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.272 local terms energy: -90.249488 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -140.228455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.228455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.228455 (E_RNA) where: Base-Base interactions energy: -55.590 where: short stacking energy: -36.128 Base-Backbone interact. energy: -0.206 local terms energy: -84.432542 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -183.101148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.101148 (E_RNA) where: Base-Base interactions energy: -103.559 where: short stacking energy: -52.414 Base-Backbone interact. energy: -0.580 local terms energy: -78.961943 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -107.435340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.435340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.435340 (E_RNA) where: Base-Base interactions energy: -44.769 where: short stacking energy: -36.251 Base-Backbone interact. energy: -0.255 local terms energy: -62.411138 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -99.484041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.484041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.484041 (E_RNA) where: Base-Base interactions energy: -31.690 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.442 local terms energy: -67.351813 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -360.351950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.351950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.351950 (E_RNA) where: Base-Base interactions energy: -251.887 where: short stacking energy: -111.121 Base-Backbone interact. energy: -0.701 local terms energy: -107.763656 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -353.236933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.236933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.236933 (E_RNA) where: Base-Base interactions energy: -242.359 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.422 local terms energy: -110.456620 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -339.916882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.916882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.916882 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -93.484 Base-Backbone interact. energy: -0.714 local terms energy: -107.717336 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -335.271904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.271904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.271904 (E_RNA) where: Base-Base interactions energy: -230.635 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.616 local terms energy: -104.020656 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -31.407 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -301.224525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.224525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.224525 (E_RNA) where: Base-Base interactions energy: -210.740 where: short stacking energy: -100.484 Base-Backbone interact. energy: 0.277 local terms energy: -90.760895 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -27.351 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -268.076574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.076574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.076574 (E_RNA) where: Base-Base interactions energy: -182.664 where: short stacking energy: -75.281 Base-Backbone interact. energy: -0.163 local terms energy: -85.248966 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -22.032 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -179.498552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.498552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.498552 (E_RNA) where: Base-Base interactions energy: -114.965 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.302 local terms energy: -64.231534 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -9.712 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -128.656429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.656429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.656429 (E_RNA) where: Base-Base interactions energy: -56.183 where: short stacking energy: -50.955 Base-Backbone interact. energy: -1.338 local terms energy: -71.135084 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -172.362414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.362414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.362414 (E_RNA) where: Base-Base interactions energy: -85.959 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.437 local terms energy: -85.965788 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -11.734 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -101.268968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.268968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.268968 (E_RNA) where: Base-Base interactions energy: -36.170 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.070 local terms energy: -65.029244 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -6.491 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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -358.507285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.507285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.507285 (E_RNA) where: Base-Base interactions energy: -239.538 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.780 local terms energy: -118.189907 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -346.093621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.093621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.093621 (E_RNA) where: Base-Base interactions energy: -236.105 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.122 local terms energy: -109.866854 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -349.461742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.461742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.461742 (E_RNA) where: Base-Base interactions energy: -239.250 where: short stacking energy: -107.455 Base-Backbone interact. energy: -1.317 local terms energy: -108.894729 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -342.270790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.270790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.270790 (E_RNA) where: Base-Base interactions energy: -237.686 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.692 local terms energy: -103.893174 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -325.774152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.774152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.774152 (E_RNA) where: Base-Base interactions energy: -222.234 where: short stacking energy: -97.058 Base-Backbone interact. energy: -0.706 local terms energy: -102.833915 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -26.991 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -258.870529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.870529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.870529 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -72.429 Base-Backbone interact. energy: -2.147 local terms energy: -92.483387 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -21.738 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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -232.560141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.560141 (E_RNA) where: Base-Base interactions energy: -147.190 where: short stacking energy: -57.830 Base-Backbone interact. energy: 1.478 local terms energy: -86.848711 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -120.757419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757419 (E_RNA) where: Base-Base interactions energy: -53.730 where: short stacking energy: -47.824 Base-Backbone interact. energy: -0.975 local terms energy: -66.051692 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -112.827557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.827557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.827557 (E_RNA) where: Base-Base interactions energy: -52.983 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.212 local terms energy: -59.632547 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -9.745 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -6.797 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -134.106021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.106021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.106021 (E_RNA) where: Base-Base interactions energy: -58.057 where: short stacking energy: -29.953 Base-Backbone interact. energy: -0.509 local terms energy: -75.539507 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.595 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -356.989653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.989653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.989653 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -109.584 Base-Backbone interact. energy: -1.015 local terms energy: -114.736161 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -33.621 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: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -347.851587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.851587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.851587 (E_RNA) where: Base-Base interactions energy: -238.263 where: short stacking energy: -111.637 Base-Backbone interact. energy: -0.244 local terms energy: -109.345322 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -349.068512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.068512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.068512 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -108.242 Base-Backbone interact. energy: -1.150 local terms energy: -107.554180 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -306.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.210921 (E_RNA) where: Base-Base interactions energy: -209.308 where: short stacking energy: -90.466 Base-Backbone interact. energy: -0.481 local terms energy: -96.422402 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -331.874019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.874019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.874019 (E_RNA) where: Base-Base interactions energy: -228.924 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.234 local terms energy: -102.716029 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -251.944164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.944164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.944164 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -69.956 Base-Backbone interact. energy: -0.006 local terms energy: -94.501514 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -17.882 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -238.588239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.588239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.588239 (E_RNA) where: Base-Base interactions energy: -164.905 where: short stacking energy: -66.763 Base-Backbone interact. energy: -0.312 local terms energy: -73.371167 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -133.297423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.297423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.297423 (E_RNA) where: Base-Base interactions energy: -64.801 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.034 local terms energy: -68.461925 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -121.085692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.085692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.085692 (E_RNA) where: Base-Base interactions energy: -57.899 where: short stacking energy: -57.396 Base-Backbone interact. energy: 3.780 local terms energy: -66.967371 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -121.829158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.829158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.829158 (E_RNA) where: Base-Base interactions energy: -64.761 where: short stacking energy: -34.067 Base-Backbone interact. energy: 1.186 local terms energy: -58.253873 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -358.453985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.453985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.453985 (E_RNA) where: Base-Base interactions energy: -245.883 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.975 local terms energy: -111.596692 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -33.501 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -352.211645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.211645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.211645 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.325 local terms energy: -114.416872 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -17.122 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: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -346.103256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.103256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.103256 (E_RNA) where: Base-Base interactions energy: -235.458 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.553 local terms energy: -110.092134 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -315.131700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.131700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.131700 (E_RNA) where: Base-Base interactions energy: -208.178 where: short stacking energy: -92.619 Base-Backbone interact. energy: -0.899 local terms energy: -106.055038 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -24.623 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -325.524411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.524411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.524411 (E_RNA) where: Base-Base interactions energy: -212.646 where: short stacking energy: -97.311 Base-Backbone interact. energy: -0.080 local terms energy: -112.798539 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -31.113 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -239.210984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210984 (E_RNA) where: Base-Base interactions energy: -147.548 where: short stacking energy: -73.137 Base-Backbone interact. energy: -0.256 local terms energy: -91.407749 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -197.553029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.553029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.553029 (E_RNA) where: Base-Base interactions energy: -112.817 where: short stacking energy: -54.856 Base-Backbone interact. energy: -1.031 local terms energy: -83.705252 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -132.069534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.069534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.069534 (E_RNA) where: Base-Base interactions energy: -46.788 where: short stacking energy: -46.788 Base-Backbone interact. energy: -0.075 local terms energy: -85.206476 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -123.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.662135 (E_RNA) where: Base-Base interactions energy: -52.819 where: short stacking energy: -48.872 Base-Backbone interact. energy: 1.006 local terms energy: -71.849692 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -7.390 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -111.437564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.437564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.437564 (E_RNA) where: Base-Base interactions energy: -44.863 where: short stacking energy: -31.104 Base-Backbone interact. energy: -0.357 local terms energy: -66.217144 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -4.582 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -350.576804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.576804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.576804 (E_RNA) where: Base-Base interactions energy: -236.274 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.024 local terms energy: -114.278731 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -33.285 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: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -346.906791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.906791 (E_RNA) where: Base-Base interactions energy: -236.519 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.002 local terms energy: -110.385637 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -29.350 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -345.988091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.988091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.988091 (E_RNA) where: Base-Base interactions energy: -232.497 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.852 local terms energy: -112.639550 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -341.301945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.301945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.301945 (E_RNA) where: Base-Base interactions energy: -235.047 where: short stacking energy: -102.959 Base-Backbone interact. energy: 1.740 local terms energy: -107.994552 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -313.208718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.208718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208718 (E_RNA) where: Base-Base interactions energy: -223.544 where: short stacking energy: -102.677 Base-Backbone interact. energy: -0.030 local terms energy: -89.634671 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -248.629076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.629076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.629076 (E_RNA) where: Base-Base interactions energy: -167.106 where: short stacking energy: -85.453 Base-Backbone interact. energy: -0.214 local terms energy: -81.308997 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -20.369 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -193.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.264086 (E_RNA) where: Base-Base interactions energy: -108.247 where: short stacking energy: -63.348 Base-Backbone interact. energy: -0.650 local terms energy: -84.367900 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -118.112820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.112820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.112820 (E_RNA) where: Base-Base interactions energy: -56.759 where: short stacking energy: -39.841 Base-Backbone interact. energy: -0.182 local terms energy: -61.171426 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -107.258570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.258570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.258570 (E_RNA) where: Base-Base interactions energy: -42.598 where: short stacking energy: -42.068 Base-Backbone interact. energy: 0.932 local terms energy: -65.591896 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -99.722120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.722120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.722120 (E_RNA) where: Base-Base interactions energy: -34.323 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.118 local terms energy: -65.281073 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -0.421 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -358.209540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.209540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.209540 (E_RNA) where: Base-Base interactions energy: -247.863 where: short stacking energy: -111.502 Base-Backbone interact. energy: -0.305 local terms energy: -110.041662 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -15.243 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: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -357.696972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.696972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.696972 (E_RNA) where: Base-Base interactions energy: -242.045 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.816 local terms energy: -114.835722 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -349.038512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.038512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.038512 (E_RNA) where: Base-Base interactions energy: -240.607 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.201 local terms energy: -108.230010 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -333.368445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.368445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.368445 (E_RNA) where: Base-Base interactions energy: -232.435 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.992 local terms energy: -99.940864 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -308.580788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.580788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.580788 (E_RNA) where: Base-Base interactions energy: -209.759 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.340 local terms energy: -98.482059 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -252.354632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.354632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.354632 (E_RNA) where: Base-Base interactions energy: -160.250 where: short stacking energy: -76.934 Base-Backbone interact. energy: -1.099 local terms energy: -91.005842 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -200.327670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.327670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.327670 (E_RNA) where: Base-Base interactions energy: -124.137 where: short stacking energy: -59.443 Base-Backbone interact. energy: 0.804 local terms energy: -76.994664 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -113.657882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.657882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.657882 (E_RNA) where: Base-Base interactions energy: -38.002 where: short stacking energy: -28.154 Base-Backbone interact. energy: -0.950 local terms energy: -74.706151 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -118.202247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.202247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.202247 (E_RNA) where: Base-Base interactions energy: -54.069 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.405 local terms energy: -63.728496 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -109.299742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.299742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.299742 (E_RNA) where: Base-Base interactions energy: -40.508 where: short stacking energy: -38.082 Base-Backbone interact. energy: -0.437 local terms energy: -68.354486 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -2.375 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -360.603507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.603507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.603507 (E_RNA) where: Base-Base interactions energy: -245.767 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.011 local terms energy: -114.825596 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -355.340010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.340010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.340010 (E_RNA) where: Base-Base interactions energy: -244.854 where: short stacking energy: -102.113 Base-Backbone interact. energy: -0.700 local terms energy: -109.786669 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -337.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.525609 (E_RNA) where: Base-Base interactions energy: -236.568 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.416 local terms energy: -100.541259 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -307.261966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.261966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.261966 (E_RNA) where: Base-Base interactions energy: -205.974 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.081 local terms energy: -101.206508 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -341.657746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.657746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.657746 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -107.658 Base-Backbone interact. energy: -1.627 local terms energy: -113.641531 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -248.944430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.944430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.944430 (E_RNA) where: Base-Base interactions energy: -158.971 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.121 local terms energy: -89.852297 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -18.731 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: 343 Temperature: 1.200000 Total energy: -203.695959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.695959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.695959 (E_RNA) where: Base-Base interactions energy: -115.384 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.796 local terms energy: -87.516106 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -17.624 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: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -111.618590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.618590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.618590 (E_RNA) where: Base-Base interactions energy: -39.388 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.123 local terms energy: -72.107676 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -4.241 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: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -123.628315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.628315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.628315 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -47.597 Base-Backbone interact. energy: 0.793 local terms energy: -76.229351 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -113.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.263868 (E_RNA) where: Base-Base interactions energy: -57.970 where: short stacking energy: -29.852 Base-Backbone interact. energy: -0.427 local terms energy: -54.866864 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -359.791709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.791709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.791709 (E_RNA) where: Base-Base interactions energy: -248.694 where: short stacking energy: -110.608 Base-Backbone interact. energy: -1.257 local terms energy: -109.840836 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -354.083810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.083810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.083810 (E_RNA) where: Base-Base interactions energy: -242.561 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.168 local terms energy: -111.354982 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -353.123833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.123833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.123833 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.231 local terms energy: -114.167046 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -33.963 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -306.790983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.790983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.790983 (E_RNA) where: Base-Base interactions energy: -216.622 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.724 local terms energy: -89.445215 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -319.067514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.067514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.067514 (E_RNA) where: Base-Base interactions energy: -219.251 where: short stacking energy: -98.970 Base-Backbone interact. energy: -0.491 local terms energy: -99.326030 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -27.572 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: 344 Temperature: 1.150000 Total energy: -258.564272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.564272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.564272 (E_RNA) where: Base-Base interactions energy: -158.372 where: short stacking energy: -78.910 Base-Backbone interact. energy: 0.872 local terms energy: -101.064134 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -208.522409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.522409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522409 (E_RNA) where: Base-Base interactions energy: -120.257 where: short stacking energy: -70.245 Base-Backbone interact. energy: -0.107 local terms energy: -88.158789 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -118.720169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.720169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.720169 (E_RNA) where: Base-Base interactions energy: -37.007 where: short stacking energy: -34.491 Base-Backbone interact. energy: -0.148 local terms energy: -81.565496 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -118.699664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.699664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.699664 (E_RNA) where: Base-Base interactions energy: -53.831 where: short stacking energy: -45.943 Base-Backbone interact. energy: -1.167 local terms energy: -63.701523 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -113.026780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.026780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.026780 (E_RNA) where: Base-Base interactions energy: -46.237 where: short stacking energy: -46.237 Base-Backbone interact. energy: -0.145 local terms energy: -66.644460 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -363.434549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.434549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.434549 (E_RNA) where: Base-Base interactions energy: -246.200 where: short stacking energy: -118.181 Base-Backbone interact. energy: -0.305 local terms energy: -116.928710 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -33.583 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: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -339.125106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.125106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.125106 (E_RNA) where: Base-Base interactions energy: -232.494 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.703 local terms energy: -105.928250 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -345.396192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.396192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.396192 (E_RNA) where: Base-Base interactions energy: -233.412 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.617 local terms energy: -111.367334 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.842 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: 345 Temperature: 1.050000 Total energy: -335.639042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.639042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.639042 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.179 local terms energy: -96.896218 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -25.644 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -310.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.815454 (E_RNA) where: Base-Base interactions energy: -208.802 where: short stacking energy: -90.927 Base-Backbone interact. energy: 1.505 local terms energy: -103.518086 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -11.442 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -205.132374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.132374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.132374 (E_RNA) where: Base-Base interactions energy: -120.099 where: short stacking energy: -72.837 Base-Backbone interact. energy: -1.273 local terms energy: -83.760745 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -236.231692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.231692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.231692 (E_RNA) where: Base-Base interactions energy: -155.967 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.173 local terms energy: -80.091517 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -116.570575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.570575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.570575 (E_RNA) where: Base-Base interactions energy: -51.802 where: short stacking energy: -19.992 Base-Backbone interact. energy: -0.573 local terms energy: -64.196250 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: 3.888 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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -108.380129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.380129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.380129 (E_RNA) where: Base-Base interactions energy: -45.726 where: short stacking energy: -42.991 Base-Backbone interact. energy: 0.018 local terms energy: -62.672572 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -109.075561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.075561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.075561 (E_RNA) where: Base-Base interactions energy: -47.254 where: short stacking energy: -31.003 Base-Backbone interact. energy: -0.005 local terms energy: -61.815784 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -3.306 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -352.473041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.473041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.473041 (E_RNA) where: Base-Base interactions energy: -248.411 where: short stacking energy: -104.400 Base-Backbone interact. energy: -0.292 local terms energy: -103.770105 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -32.189 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -337.549228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.549228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.549228 (E_RNA) where: Base-Base interactions energy: -238.448 where: short stacking energy: -101.923 Base-Backbone interact. energy: -1.484 local terms energy: -97.617596 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -26.449 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -329.085956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.085956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.085956 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -97.529 Base-Backbone interact. energy: -1.005 local terms energy: -99.484042 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -330.981643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.981643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.981643 (E_RNA) where: Base-Base interactions energy: -227.933 where: short stacking energy: -102.374 Base-Backbone interact. energy: -0.253 local terms energy: -102.795966 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -323.625476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.625476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.625476 (E_RNA) where: Base-Base interactions energy: -220.544 where: short stacking energy: -96.330 Base-Backbone interact. energy: 0.014 local terms energy: -103.096129 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -214.282712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.282712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.282712 (E_RNA) where: Base-Base interactions energy: -135.257 where: short stacking energy: -71.081 Base-Backbone interact. energy: -0.122 local terms energy: -78.903290 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -227.664672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.664672 (E_RNA) where: Base-Base interactions energy: -143.243 where: short stacking energy: -73.480 Base-Backbone interact. energy: -0.291 local terms energy: -84.131421 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -117.217466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.217466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.217466 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -45.143 Base-Backbone interact. energy: -1.036 local terms energy: -67.849823 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -105.907465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.907465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.907465 (E_RNA) where: Base-Base interactions energy: -46.373 where: short stacking energy: -43.081 Base-Backbone interact. energy: -0.313 local terms energy: -59.221106 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -118.993588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.993588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.993588 (E_RNA) where: Base-Base interactions energy: -42.224 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.147 local terms energy: -76.622359 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -352.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.858453 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.070 local terms energy: -116.225449 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -351.162695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.162695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.162695 (E_RNA) where: Base-Base interactions energy: -240.209 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.833 local terms energy: -110.120502 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -345.576551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.576551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.576551 (E_RNA) where: Base-Base interactions energy: -235.032 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.075 local terms energy: -110.469118 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -342.100603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.100603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.100603 (E_RNA) where: Base-Base interactions energy: -230.844 where: short stacking energy: -93.340 Base-Backbone interact. energy: -0.414 local terms energy: -110.841849 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -309.513708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.513708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.513708 (E_RNA) where: Base-Base interactions energy: -209.169 where: short stacking energy: -84.607 Base-Backbone interact. energy: -0.051 local terms energy: -100.293193 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -243.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.022210 (E_RNA) where: Base-Base interactions energy: -149.346 where: short stacking energy: -80.852 Base-Backbone interact. energy: 0.213 local terms energy: -93.888952 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -201.668417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.668417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.668417 (E_RNA) where: Base-Base interactions energy: -116.958 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.019 local terms energy: -84.691933 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -117.395941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.395941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.395941 (E_RNA) where: Base-Base interactions energy: -44.379 where: short stacking energy: -33.019 Base-Backbone interact. energy: -0.863 local terms energy: -72.153535 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -1.456 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -105.455134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.455134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.455134 (E_RNA) where: Base-Base interactions energy: -29.774 where: short stacking energy: -24.269 Base-Backbone interact. energy: 1.191 local terms energy: -76.871773 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: 2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -102.801721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.801721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.801721 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.223 local terms energy: -64.994593 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -0.695 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -354.976320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.976320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.976320 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.929 local terms energy: -112.105256 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -352.282337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.282337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.282337 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.223 local terms energy: -111.299278 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -333.547283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.547283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.547283 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -90.038 Base-Backbone interact. energy: -0.489 local terms energy: -102.891135 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -339.406468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.406468 (E_RNA) where: Base-Base interactions energy: -238.809 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.735 local terms energy: -99.862353 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -310.893013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.893013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.893013 (E_RNA) where: Base-Base interactions energy: -215.633 where: short stacking energy: -93.430 Base-Backbone interact. energy: -0.097 local terms energy: -95.163124 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -27.326 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -245.779742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.779742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.779742 (E_RNA) where: Base-Base interactions energy: -150.457 where: short stacking energy: -70.159 Base-Backbone interact. energy: -0.621 local terms energy: -94.701832 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -191.125185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.125185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.125185 (E_RNA) where: Base-Base interactions energy: -112.650 where: short stacking energy: -70.115 Base-Backbone interact. energy: -0.175 local terms energy: -78.299652 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -17.113 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -125.752481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.752481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.752481 (E_RNA) where: Base-Base interactions energy: -49.766 where: short stacking energy: -46.328 Base-Backbone interact. energy: -0.457 local terms energy: -75.529454 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -108.877176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.877176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.877176 (E_RNA) where: Base-Base interactions energy: -41.886 where: short stacking energy: -37.114 Base-Backbone interact. energy: -0.315 local terms energy: -66.676336 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -117.272505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.272505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.272505 (E_RNA) where: Base-Base interactions energy: -53.743 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.818 local terms energy: -62.711136 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -354.607705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.607705 (E_RNA) where: Base-Base interactions energy: -235.704 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.948 local terms energy: -117.955982 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -352.732673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.732673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.732673 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.011 local terms energy: -104.287655 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -332.967846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.967846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.967846 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -93.888 Base-Backbone interact. energy: -1.417 local terms energy: -101.756063 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -330.855307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.855307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.855307 (E_RNA) where: Base-Base interactions energy: -221.222 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.453 local terms energy: -109.180339 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -25.545 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -317.297472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297472 (E_RNA) where: Base-Base interactions energy: -212.004 where: short stacking energy: -94.927 Base-Backbone interact. energy: -0.001 local terms energy: -105.292768 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -27.801 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -269.965935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.965935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.965935 (E_RNA) where: Base-Base interactions energy: -171.391 where: short stacking energy: -83.640 Base-Backbone interact. energy: -0.048 local terms energy: -98.526758 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -177.938492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.938492 (E_RNA) where: Base-Base interactions energy: -91.022 where: short stacking energy: -57.665 Base-Backbone interact. energy: -1.459 local terms energy: -85.457524 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -11.147 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -116.540531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.540531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.540531 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -45.262 Base-Backbone interact. energy: -0.455 local terms energy: -61.031419 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -118.846822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.846822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.846822 (E_RNA) where: Base-Base interactions energy: -48.528 where: short stacking energy: -36.927 Base-Backbone interact. energy: -0.237 local terms energy: -70.081936 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -108.161334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.161334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.161334 (E_RNA) where: Base-Base interactions energy: -31.182 where: short stacking energy: -30.704 Base-Backbone interact. energy: -1.138 local terms energy: -75.840992 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -353.807045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.807045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.807045 (E_RNA) where: Base-Base interactions energy: -238.352 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.114 local terms energy: -115.341170 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -34.087 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -352.334360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.334360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.334360 (E_RNA) where: Base-Base interactions energy: -245.063 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.386 local terms energy: -106.885722 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -344.247082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.247082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.247082 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -104.955 Base-Backbone interact. energy: -0.525 local terms energy: -101.312111 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -339.298006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.298006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.298006 (E_RNA) where: Base-Base interactions energy: -236.148 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.223 local terms energy: -102.927317 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -310.453544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.453544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.453544 (E_RNA) where: Base-Base interactions energy: -210.864 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.459 local terms energy: -99.130076 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -250.840754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.840754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.840754 (E_RNA) where: Base-Base interactions energy: -161.399 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.074 local terms energy: -89.368242 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -123.521843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.521843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.521843 (E_RNA) where: Base-Base interactions energy: -51.012 where: short stacking energy: -44.638 Base-Backbone interact. energy: 0.138 local terms energy: -72.648358 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -138.200273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.200273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.200273 (E_RNA) where: Base-Base interactions energy: -60.452 where: short stacking energy: -42.995 Base-Backbone interact. energy: 1.704 local terms energy: -79.451595 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -117.028189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.028189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.028189 (E_RNA) where: Base-Base interactions energy: -51.217 where: short stacking energy: -47.238 Base-Backbone interact. energy: -0.435 local terms energy: -65.376110 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -112.340739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.340739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.340739 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -31.761 Base-Backbone interact. energy: -0.109 local terms energy: -79.772561 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -355.853119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.853119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.853119 (E_RNA) where: Base-Base interactions energy: -230.461 where: short stacking energy: -100.756 Base-Backbone interact. energy: -0.072 local terms energy: -125.320112 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -34.843 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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -347.299387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.299387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.299387 (E_RNA) where: Base-Base interactions energy: -233.291 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.972 local terms energy: -113.036527 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -346.762251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.762251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762251 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.373 local terms energy: -108.269105 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -344.540815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.540815 (E_RNA) where: Base-Base interactions energy: -236.380 where: short stacking energy: -105.600 Base-Backbone interact. energy: -0.618 local terms energy: -107.542238 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -312.132501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.132501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.132501 (E_RNA) where: Base-Base interactions energy: -211.451 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.809 local terms energy: -99.872842 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -25.691 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -238.152755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.152755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.152755 (E_RNA) where: Base-Base interactions energy: -154.832 where: short stacking energy: -75.097 Base-Backbone interact. energy: -0.473 local terms energy: -82.847868 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -155.331991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.331991 (E_RNA) where: Base-Base interactions energy: -74.654 where: short stacking energy: -54.715 Base-Backbone interact. energy: -0.367 local terms energy: -80.311266 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -11.863 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -126.140593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.140593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.140593 (E_RNA) where: Base-Base interactions energy: -55.120 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.130 local terms energy: -70.889801 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -9.007 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -130.059012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.059012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.059012 (E_RNA) where: Base-Base interactions energy: -54.698 where: short stacking energy: -40.188 Base-Backbone interact. energy: 0.780 local terms energy: -76.141239 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -106.963873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.963873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.963873 (E_RNA) where: Base-Base interactions energy: -39.724 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.153 local terms energy: -67.087132 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -354.123304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.123304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.123304 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.126 local terms energy: -114.025796 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -33.507 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -344.923518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923518 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -108.457 Base-Backbone interact. energy: 0.567 local terms energy: -105.629606 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -348.165397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.165397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.165397 (E_RNA) where: Base-Base interactions energy: -233.933 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.711 local terms energy: -113.521838 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -330.169862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.169862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.169862 (E_RNA) where: Base-Base interactions energy: -235.251 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.191 local terms energy: -94.728329 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -255.677650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.677650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.677650 (E_RNA) where: Base-Base interactions energy: -158.504 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.314 local terms energy: -96.859356 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -290.571700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.571700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.571700 (E_RNA) where: Base-Base interactions energy: -198.462 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.281 local terms energy: -91.828012 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -177.329031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.329031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.329031 (E_RNA) where: Base-Base interactions energy: -113.489 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.078 local terms energy: -63.761739 where: bonds (distance) C4'-P energy: -9.822 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -118.440834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.440834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.440834 (E_RNA) where: Base-Base interactions energy: -39.886 where: short stacking energy: -35.332 Base-Backbone interact. energy: 0.936 local terms energy: -79.490954 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -107.359620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.359620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.359620 (E_RNA) where: Base-Base interactions energy: -48.734 where: short stacking energy: -43.257 Base-Backbone interact. energy: -0.012 local terms energy: -58.613337 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -110.965638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.965638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.965638 (E_RNA) where: Base-Base interactions energy: -46.326 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.233 local terms energy: -64.406815 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -353.822908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.822908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.822908 (E_RNA) where: Base-Base interactions energy: -239.340 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.498 local terms energy: -113.985126 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -333.863791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.863791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.863791 (E_RNA) where: Base-Base interactions energy: -224.642 where: short stacking energy: -104.525 Base-Backbone interact. energy: -1.302 local terms energy: -107.918878 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -343.676020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.676020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.676020 (E_RNA) where: Base-Base interactions energy: -232.558 where: short stacking energy: -102.926 Base-Backbone interact. energy: -0.311 local terms energy: -110.806921 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -326.323739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.323739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.323739 (E_RNA) where: Base-Base interactions energy: -217.045 where: short stacking energy: -97.967 Base-Backbone interact. energy: -1.002 local terms energy: -108.276563 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -273.193027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.193027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.193027 (E_RNA) where: Base-Base interactions energy: -178.181 where: short stacking energy: -73.575 Base-Backbone interact. energy: -0.931 local terms energy: -94.081534 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -300.718803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.718803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.718803 (E_RNA) where: Base-Base interactions energy: -205.919 where: short stacking energy: -89.339 Base-Backbone interact. energy: -1.113 local terms energy: -93.686529 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -183.716093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.716093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.716093 (E_RNA) where: Base-Base interactions energy: -106.971 where: short stacking energy: -56.667 Base-Backbone interact. energy: 0.273 local terms energy: -77.018415 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -122.158296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.158296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.158296 (E_RNA) where: Base-Base interactions energy: -58.416 where: short stacking energy: -29.711 Base-Backbone interact. energy: -0.256 local terms energy: -63.486218 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: 7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -101.227140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.227140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.227140 (E_RNA) where: Base-Base interactions energy: -34.360 where: short stacking energy: -34.360 Base-Backbone interact. energy: -0.180 local terms energy: -66.687459 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -123.347012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.347012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.347012 (E_RNA) where: Base-Base interactions energy: -51.174 where: short stacking energy: -41.307 Base-Backbone interact. energy: -0.263 local terms energy: -71.910206 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -351.207686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.207686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.207686 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -110.807 Base-Backbone interact. energy: -1.282 local terms energy: -114.997857 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -357.360710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.360710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.360710 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -104.655 Base-Backbone interact. energy: -1.048 local terms energy: -115.677388 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -33.053 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -329.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.600752 (E_RNA) where: Base-Base interactions energy: -225.760 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.790 local terms energy: -103.050911 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.799 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -340.907606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.907606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.907606 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -111.686 Base-Backbone interact. energy: -1.091 local terms energy: -110.821057 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -30.727 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -299.529887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.529887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.529887 (E_RNA) where: Base-Base interactions energy: -206.086 where: short stacking energy: -89.984 Base-Backbone interact. energy: 0.153 local terms energy: -93.596218 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -7.674 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -257.555360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.555360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.555360 (E_RNA) where: Base-Base interactions energy: -172.662 where: short stacking energy: -75.151 Base-Backbone interact. energy: -0.554 local terms energy: -84.339514 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -166.278995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.278995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.278995 (E_RNA) where: Base-Base interactions energy: -102.687 where: short stacking energy: -55.347 Base-Backbone interact. energy: -0.202 local terms energy: -63.390191 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -104.416827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.416827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416827 (E_RNA) where: Base-Base interactions energy: -41.886 where: short stacking energy: -34.241 Base-Backbone interact. energy: -0.944 local terms energy: -61.587662 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: 3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -113.317907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.317907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.317907 (E_RNA) where: Base-Base interactions energy: -44.596 where: short stacking energy: -40.234 Base-Backbone interact. energy: -0.193 local terms energy: -68.528911 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -112.853898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.853898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.853898 (E_RNA) where: Base-Base interactions energy: -49.461 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.013 local terms energy: -63.380632 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -359.598245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.598245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.598245 (E_RNA) where: Base-Base interactions energy: -248.768 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.100 local terms energy: -110.729769 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -33.267 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -347.922520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.922520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.922520 (E_RNA) where: Base-Base interactions energy: -237.793 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.534 local terms energy: -109.594925 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -352.029422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.029422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.029422 (E_RNA) where: Base-Base interactions energy: -241.984 where: short stacking energy: -99.833 Base-Backbone interact. energy: -1.451 local terms energy: -108.594029 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -329.200375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.200375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.200375 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.150 local terms energy: -108.902028 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -32.456 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -300.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.519716 (E_RNA) where: Base-Base interactions energy: -212.456 where: short stacking energy: -88.513 Base-Backbone interact. energy: -0.203 local terms energy: -87.860743 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -9.472 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -26.015 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: 355 Temperature: 1.150000 Total energy: -259.744883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.744883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.744883 (E_RNA) where: Base-Base interactions energy: -165.648 where: short stacking energy: -83.446 Base-Backbone interact. energy: 0.278 local terms energy: -94.374813 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -158.926779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.926779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.926779 (E_RNA) where: Base-Base interactions energy: -91.820 where: short stacking energy: -48.825 Base-Backbone interact. energy: -0.417 local terms energy: -66.689854 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -5.592 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -8.436 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -118.371913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.371913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.371913 (E_RNA) where: Base-Base interactions energy: -48.666 where: short stacking energy: -31.207 Base-Backbone interact. energy: -0.466 local terms energy: -69.239439 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -4.318 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -124.067985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.067985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.067985 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -44.313 Base-Backbone interact. energy: -0.316 local terms energy: -68.436629 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -96.982332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.982332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.982332 (E_RNA) where: Base-Base interactions energy: -30.798 where: short stacking energy: -29.309 Base-Backbone interact. energy: 2.297 local terms energy: -68.480895 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -361.366561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.366561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.366561 (E_RNA) where: Base-Base interactions energy: -247.138 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.577 local terms energy: -113.651658 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -30.748 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: 356 Temperature: 0.950000 Total energy: -345.480082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.480082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.480082 (E_RNA) where: Base-Base interactions energy: -238.924 where: short stacking energy: -103.297 Base-Backbone interact. energy: -0.246 local terms energy: -106.309730 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -343.736453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.736453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.736453 (E_RNA) where: Base-Base interactions energy: -226.437 where: short stacking energy: -111.476 Base-Backbone interact. energy: -1.738 local terms energy: -115.561431 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -35.244 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -334.803044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.803044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.803044 (E_RNA) where: Base-Base interactions energy: -227.927 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.264 local terms energy: -106.612396 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -306.892983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.892983 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -88.323 Base-Backbone interact. energy: -0.984 local terms energy: -97.843866 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -250.526742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.526742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.526742 (E_RNA) where: Base-Base interactions energy: -155.551 where: short stacking energy: -74.701 Base-Backbone interact. energy: -0.334 local terms energy: -94.641302 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -132.118466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.118466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.118466 (E_RNA) where: Base-Base interactions energy: -68.062 where: short stacking energy: -43.026 Base-Backbone interact. energy: -1.126 local terms energy: -62.930387 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -136.839727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.839727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.839727 (E_RNA) where: Base-Base interactions energy: -66.412 where: short stacking energy: -40.241 Base-Backbone interact. energy: -0.314 local terms energy: -70.114428 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -108.920612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.920612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.920612 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -45.746 Base-Backbone interact. energy: -0.217 local terms energy: -62.957885 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -111.352202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.352202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.352202 (E_RNA) where: Base-Base interactions energy: -52.849 where: short stacking energy: -48.268 Base-Backbone interact. energy: -0.314 local terms energy: -58.188930 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -8.676 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -360.831295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.831295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.831295 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.943 local terms energy: -108.668829 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -29.250 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -354.154791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.154791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.154791 (E_RNA) where: Base-Base interactions energy: -246.615 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.800 local terms energy: -106.740030 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -340.912301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.912301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.912301 (E_RNA) where: Base-Base interactions energy: -231.132 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.109 local terms energy: -109.670719 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -340.784763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.784763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784763 (E_RNA) where: Base-Base interactions energy: -230.175 where: short stacking energy: -109.089 Base-Backbone interact. energy: -0.061 local terms energy: -110.548353 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -33.154 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -308.967736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.967736 (E_RNA) where: Base-Base interactions energy: -209.879 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.073 local terms energy: -99.015667 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -272.306943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.306943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.306943 (E_RNA) where: Base-Base interactions energy: -177.637 where: short stacking energy: -89.737 Base-Backbone interact. energy: 0.103 local terms energy: -94.772937 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -127.589204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.589204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.589204 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -52.169 Base-Backbone interact. energy: 0.629 local terms energy: -70.631452 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -122.970708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.970708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.970708 (E_RNA) where: Base-Base interactions energy: -51.233 where: short stacking energy: -32.959 Base-Backbone interact. energy: 0.239 local terms energy: -71.976382 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -2.986 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -122.463111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.463111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.463111 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.126 local terms energy: -69.438057 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -102.237186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.237186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.237186 (E_RNA) where: Base-Base interactions energy: -39.519 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.776 local terms energy: -61.942138 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -359.417793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.417793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.417793 (E_RNA) where: Base-Base interactions energy: -236.515 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.246 local terms energy: -122.657102 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -35.141 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -348.229955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.229955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.229955 (E_RNA) where: Base-Base interactions energy: -233.398 where: short stacking energy: -104.814 Base-Backbone interact. energy: -2.584 local terms energy: -112.248000 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -30.161 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -350.128289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.128289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.128289 (E_RNA) where: Base-Base interactions energy: -236.345 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.311 local terms energy: -113.471959 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -344.558174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.558174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.558174 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -108.478 Base-Backbone interact. energy: -0.124 local terms energy: -112.812078 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -306.130103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.130103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.130103 (E_RNA) where: Base-Base interactions energy: -215.807 where: short stacking energy: -95.270 Base-Backbone interact. energy: 0.211 local terms energy: -90.533610 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -256.875893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.875893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.875893 (E_RNA) where: Base-Base interactions energy: -155.566 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.167 local terms energy: -101.143463 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -122.545243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.545243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.545243 (E_RNA) where: Base-Base interactions energy: -46.199 where: short stacking energy: -42.734 Base-Backbone interact. energy: -0.604 local terms energy: -75.742056 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -117.099404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.099404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.099404 (E_RNA) where: Base-Base interactions energy: -36.779 where: short stacking energy: -32.378 Base-Backbone interact. energy: -0.046 local terms energy: -80.274034 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -102.734041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.734041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.734041 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.119 local terms energy: -60.196033 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -98.786063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.786063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.786063 (E_RNA) where: Base-Base interactions energy: -43.911 where: short stacking energy: -42.469 Base-Backbone interact. energy: 1.962 local terms energy: -56.837488 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -356.137995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.137995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.137995 (E_RNA) where: Base-Base interactions energy: -241.438 where: short stacking energy: -108.516 Base-Backbone interact. energy: 1.055 local terms energy: -115.755269 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.532 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -348.387322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.387322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.387322 (E_RNA) where: Base-Base interactions energy: -238.769 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.000 local terms energy: -109.617911 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -31.987 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -341.551961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.551961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.551961 (E_RNA) where: Base-Base interactions energy: -226.342 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.584 local terms energy: -114.625459 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -34.817 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -329.462149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.462149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.462149 (E_RNA) where: Base-Base interactions energy: -230.319 where: short stacking energy: -98.925 Base-Backbone interact. energy: -0.280 local terms energy: -98.862356 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -308.149608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.149608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.149608 (E_RNA) where: Base-Base interactions energy: -212.117 where: short stacking energy: -92.454 Base-Backbone interact. energy: -0.646 local terms energy: -95.386889 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -239.992557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.992557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.992557 (E_RNA) where: Base-Base interactions energy: -159.339 where: short stacking energy: -76.071 Base-Backbone interact. energy: 1.341 local terms energy: -81.994132 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -11.917 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -145.478914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.478914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.478914 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -58.053 Base-Backbone interact. energy: -0.398 local terms energy: -80.262690 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -12.193 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -119.964173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.964173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.964173 (E_RNA) where: Base-Base interactions energy: -61.441 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.148 local terms energy: -58.375427 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -9.272 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -97.508217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.508217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.508217 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -31.406 Base-Backbone interact. energy: -0.507 local terms energy: -54.363099 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: 4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -99.437465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.437465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.437465 (E_RNA) where: Base-Base interactions energy: -30.209 where: short stacking energy: -30.035 Base-Backbone interact. energy: -1.919 local terms energy: -67.309937 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -358.933675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.933675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.933675 (E_RNA) where: Base-Base interactions energy: -252.116 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.730 local terms energy: -106.087069 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -345.954803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.954803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.954803 (E_RNA) where: Base-Base interactions energy: -241.416 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.994 local terms energy: -103.544985 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -347.182604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.182604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.182604 (E_RNA) where: Base-Base interactions energy: -241.272 where: short stacking energy: -104.861 Base-Backbone interact. energy: -1.357 local terms energy: -104.553544 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -16.944 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -344.814886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.814886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.814886 (E_RNA) where: Base-Base interactions energy: -237.253 where: short stacking energy: -99.534 Base-Backbone interact. energy: -0.392 local terms energy: -107.170212 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -303.862676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.862676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.862676 (E_RNA) where: Base-Base interactions energy: -206.765 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.865 local terms energy: -96.232724 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -264.818655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.818655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.818655 (E_RNA) where: Base-Base interactions energy: -176.799 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.199 local terms energy: -87.820767 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -138.623774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.623774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.623774 (E_RNA) where: Base-Base interactions energy: -66.642 where: short stacking energy: -61.376 Base-Backbone interact. energy: 1.280 local terms energy: -73.261829 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -132.929143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.929143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.929143 (E_RNA) where: Base-Base interactions energy: -67.154 where: short stacking energy: -45.964 Base-Backbone interact. energy: 0.749 local terms energy: -66.523235 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -13.792 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -115.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.548764 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -35.866 Base-Backbone interact. energy: 0.776 local terms energy: -46.918827 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: 5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -95.947490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.947490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.947490 (E_RNA) where: Base-Base interactions energy: -35.333 where: short stacking energy: -34.915 Base-Backbone interact. energy: 1.433 local terms energy: -62.047046 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -357.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.275186 (E_RNA) where: Base-Base interactions energy: -245.648 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.430 local terms energy: -111.196618 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -34.981 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -351.223361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.223361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.223361 (E_RNA) where: Base-Base interactions energy: -237.836 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.796 local terms energy: -112.591923 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -348.259727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.259727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.259727 (E_RNA) where: Base-Base interactions energy: -241.259 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.318 local terms energy: -106.683613 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -31.492 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: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -347.209197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.209197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.209197 (E_RNA) where: Base-Base interactions energy: -237.910 where: short stacking energy: -102.736 Base-Backbone interact. energy: -0.903 local terms energy: -108.396387 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -308.742829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.742829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.742829 (E_RNA) where: Base-Base interactions energy: -199.966 where: short stacking energy: -88.123 Base-Backbone interact. energy: -0.399 local terms energy: -108.376958 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -24.530 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: 361 Temperature: 1.150000 Total energy: -262.113354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.113354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.113354 (E_RNA) where: Base-Base interactions energy: -172.871 where: short stacking energy: -78.849 Base-Backbone interact. energy: -0.687 local terms energy: -88.555720 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -177.232937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.232937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.232937 (E_RNA) where: Base-Base interactions energy: -99.014 where: short stacking energy: -58.063 Base-Backbone interact. energy: -0.681 local terms energy: -77.537159 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -155.538062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.538062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.538062 (E_RNA) where: Base-Base interactions energy: -84.962 where: short stacking energy: -47.085 Base-Backbone interact. energy: -0.436 local terms energy: -70.140925 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -5.323 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -135.144646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.144646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.144646 (E_RNA) where: Base-Base interactions energy: -59.956 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.071 local terms energy: -75.116870 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -5.955 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: 361 Temperature: 1.350000 Total energy: -106.145791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.145791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.145791 (E_RNA) where: Base-Base interactions energy: -61.041 where: short stacking energy: -38.413 Base-Backbone interact. energy: 0.608 local terms energy: -45.712774 where: bonds (distance) C4'-P energy: -8.544 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -356.791006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.791006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.791006 (E_RNA) where: Base-Base interactions energy: -241.906 where: short stacking energy: -110.447 Base-Backbone interact. energy: -0.748 local terms energy: -114.136855 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -33.292 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -359.534707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.534707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.534707 (E_RNA) where: Base-Base interactions energy: -245.720 where: short stacking energy: -107.218 Base-Backbone interact. energy: 0.177 local terms energy: -113.991394 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -339.482362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.482362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.482362 (E_RNA) where: Base-Base interactions energy: -229.887 where: short stacking energy: -110.629 Base-Backbone interact. energy: -1.013 local terms energy: -108.582720 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -349.292501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.292501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.292501 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.107 local terms energy: -109.676035 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -298.855953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.855953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.855953 (E_RNA) where: Base-Base interactions energy: -202.833 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.531 local terms energy: -95.491923 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -247.073940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.073940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.073940 (E_RNA) where: Base-Base interactions energy: -156.316 where: short stacking energy: -71.823 Base-Backbone interact. energy: -0.361 local terms energy: -90.396693 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -229.965179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.965179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965179 (E_RNA) where: Base-Base interactions energy: -144.005 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.258 local terms energy: -85.702017 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -134.295143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.295143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.295143 (E_RNA) where: Base-Base interactions energy: -60.936 where: short stacking energy: -46.275 Base-Backbone interact. energy: 1.215 local terms energy: -74.573814 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -111.237946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237946 (E_RNA) where: Base-Base interactions energy: -37.321 where: short stacking energy: -35.603 Base-Backbone interact. energy: 1.320 local terms energy: -75.237471 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -0.674 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -115.362238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.362238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.362238 (E_RNA) where: Base-Base interactions energy: -51.195 where: short stacking energy: -32.369 Base-Backbone interact. energy: -0.173 local terms energy: -63.994383 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -354.518117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.518117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.518117 (E_RNA) where: Base-Base interactions energy: -239.589 where: short stacking energy: -108.990 Base-Backbone interact. energy: -0.013 local terms energy: -114.915872 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -356.612236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.612236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.612236 (E_RNA) where: Base-Base interactions energy: -242.398 where: short stacking energy: -109.082 Base-Backbone interact. energy: -1.349 local terms energy: -112.865161 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -344.100003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.100003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.100003 (E_RNA) where: Base-Base interactions energy: -236.362 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.241 local terms energy: -107.497238 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -31.279 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -317.861703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.861703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.861703 (E_RNA) where: Base-Base interactions energy: -217.439 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.794 local terms energy: -99.628240 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -332.853701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.853701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.853701 (E_RNA) where: Base-Base interactions energy: -225.139 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.582 local terms energy: -107.132962 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -30.774 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -243.620278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.620278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.620278 (E_RNA) where: Base-Base interactions energy: -163.365 where: short stacking energy: -69.523 Base-Backbone interact. energy: -0.161 local terms energy: -80.094330 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -247.103594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.103594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.103594 (E_RNA) where: Base-Base interactions energy: -157.052 where: short stacking energy: -94.402 Base-Backbone interact. energy: -0.369 local terms energy: -89.683439 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -27.806 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: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -130.294770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.294770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.294770 (E_RNA) where: Base-Base interactions energy: -66.441 where: short stacking energy: -60.992 Base-Backbone interact. energy: -0.282 local terms energy: -63.572126 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -107.882636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.882636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.882636 (E_RNA) where: Base-Base interactions energy: -46.331 where: short stacking energy: -35.268 Base-Backbone interact. energy: 0.169 local terms energy: -61.719692 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -130.675148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.675148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.675148 (E_RNA) where: Base-Base interactions energy: -63.282 where: short stacking energy: -43.652 Base-Backbone interact. energy: 0.537 local terms energy: -67.930298 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -354.856967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.856967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.856967 (E_RNA) where: Base-Base interactions energy: -243.213 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.305 local terms energy: -111.339133 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -344.919923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.919923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.919923 (E_RNA) where: Base-Base interactions energy: -231.460 where: short stacking energy: -111.158 Base-Backbone interact. energy: -1.221 local terms energy: -112.239370 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -344.172877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.172877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.172877 (E_RNA) where: Base-Base interactions energy: -241.450 where: short stacking energy: -108.670 Base-Backbone interact. energy: -1.265 local terms energy: -101.457791 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -324.829504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.829504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829504 (E_RNA) where: Base-Base interactions energy: -216.438 where: short stacking energy: -95.842 Base-Backbone interact. energy: -0.093 local terms energy: -108.298802 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -336.720388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.720388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.720388 (E_RNA) where: Base-Base interactions energy: -235.737 where: short stacking energy: -102.106 Base-Backbone interact. energy: -0.612 local terms energy: -100.371525 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -291.360297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.360297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.360297 (E_RNA) where: Base-Base interactions energy: -203.870 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.138 local terms energy: -87.352582 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -221.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.660164 (E_RNA) where: Base-Base interactions energy: -130.123 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.047 local terms energy: -91.490528 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -127.620165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.620165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.620165 (E_RNA) where: Base-Base interactions energy: -56.871 where: short stacking energy: -42.788 Base-Backbone interact. energy: -1.026 local terms energy: -69.723365 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -107.214565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.214565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.214565 (E_RNA) where: Base-Base interactions energy: -51.653 where: short stacking energy: -38.048 Base-Backbone interact. energy: 0.001 local terms energy: -55.562289 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -115.395128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.395128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.395128 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -49.881 Base-Backbone interact. energy: 0.076 local terms energy: -65.589231 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -354.234097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.234097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.234097 (E_RNA) where: Base-Base interactions energy: -239.905 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.004 local terms energy: -114.324563 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -349.461050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.461050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.461050 (E_RNA) where: Base-Base interactions energy: -238.878 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.326 local terms energy: -110.256898 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -32.401 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -343.894150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.894150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.894150 (E_RNA) where: Base-Base interactions energy: -233.949 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.063 local terms energy: -109.882066 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -32.657 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: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -309.930942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.930942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.930942 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.823 local terms energy: -93.903545 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -309.326818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.326818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.326818 (E_RNA) where: Base-Base interactions energy: -216.104 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.305 local terms energy: -92.917233 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -292.305664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.305664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.305664 (E_RNA) where: Base-Base interactions energy: -205.524 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.017 local terms energy: -86.764593 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -20.846 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -207.162928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.162928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.162928 (E_RNA) where: Base-Base interactions energy: -128.558 where: short stacking energy: -63.828 Base-Backbone interact. energy: -0.055 local terms energy: -78.549016 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -14.635 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -123.471588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.471588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.471588 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.001 local terms energy: -60.215956 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -104.808759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.808759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.808759 (E_RNA) where: Base-Base interactions energy: -47.204 where: short stacking energy: -31.362 Base-Backbone interact. energy: -0.085 local terms energy: -57.519755 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: 1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -111.826661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.826661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.826661 (E_RNA) where: Base-Base interactions energy: -50.391 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.286 local terms energy: -61.150040 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -2.111 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -352.838472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.838472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.838472 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.932 local terms energy: -117.071888 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -350.422164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422164 (E_RNA) where: Base-Base interactions energy: -248.253 where: short stacking energy: -107.334 Base-Backbone interact. energy: 0.378 local terms energy: -102.546842 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -347.472466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.472466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.472466 (E_RNA) where: Base-Base interactions energy: -237.438 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.732 local terms energy: -109.302807 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -302.569458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.569458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.569458 (E_RNA) where: Base-Base interactions energy: -198.623 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.338 local terms energy: -103.608235 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -319.876417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.876417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.876417 (E_RNA) where: Base-Base interactions energy: -219.106 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.997 local terms energy: -99.773381 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -283.652514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.652514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.652514 (E_RNA) where: Base-Base interactions energy: -190.950 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.048 local terms energy: -92.654569 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -22.030 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -181.633517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.633517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.633517 (E_RNA) where: Base-Base interactions energy: -104.442 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.155 local terms energy: -77.037148 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -121.781904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.781904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.781904 (E_RNA) where: Base-Base interactions energy: -58.703 where: short stacking energy: -28.831 Base-Backbone interact. energy: -1.306 local terms energy: -61.772632 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -188.263124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.263124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.263124 (E_RNA) where: Base-Base interactions energy: -123.505 where: short stacking energy: -57.377 Base-Backbone interact. energy: 1.034 local terms energy: -65.791866 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -105.017134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.017134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.017134 (E_RNA) where: Base-Base interactions energy: -43.297 where: short stacking energy: -31.418 Base-Backbone interact. energy: -0.110 local terms energy: -61.609462 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -355.995516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.995516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.995516 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.718 local terms energy: -108.090837 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -353.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.712066 (E_RNA) where: Base-Base interactions energy: -247.649 where: short stacking energy: -97.486 Base-Backbone interact. energy: -0.935 local terms energy: -105.127913 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -347.916562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.916562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.916562 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -112.351 Base-Backbone interact. energy: -0.454 local terms energy: -110.694575 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -29.404 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: 367 Temperature: 1.050000 Total energy: -302.414485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.414485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.414485 (E_RNA) where: Base-Base interactions energy: -207.210 where: short stacking energy: -90.854 Base-Backbone interact. energy: -2.061 local terms energy: -93.143074 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -22.944 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: 367 Temperature: 1.100000 Total energy: -314.942307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.942307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.942307 (E_RNA) where: Base-Base interactions energy: -211.900 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.226 local terms energy: -102.815744 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -279.988773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.988773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.988773 (E_RNA) where: Base-Base interactions energy: -186.005 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.003 local terms energy: -93.980799 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -177.232508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.232508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.232508 (E_RNA) where: Base-Base interactions energy: -93.167 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.005 local terms energy: -84.060576 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -203.169466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169466 (E_RNA) where: Base-Base interactions energy: -120.550 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.487 local terms energy: -82.132164 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -15.850 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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -113.487279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.487279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.487279 (E_RNA) where: Base-Base interactions energy: -47.883 where: short stacking energy: -45.768 Base-Backbone interact. energy: -0.892 local terms energy: -64.712240 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -100.219799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.219799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.219799 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -40.678 Base-Backbone interact. energy: 0.767 local terms energy: -60.809143 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -349.221912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.221912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.221912 (E_RNA) where: Base-Base interactions energy: -243.491 where: short stacking energy: -115.291 Base-Backbone interact. energy: -2.610 local terms energy: -103.121274 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -360.416788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.416788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.416788 (E_RNA) where: Base-Base interactions energy: -238.545 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.006 local terms energy: -121.865362 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -338.379812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.379812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.379812 (E_RNA) where: Base-Base interactions energy: -230.400 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.415 local terms energy: -107.564144 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -306.418721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.418721 (E_RNA) where: Base-Base interactions energy: -205.276 where: short stacking energy: -83.901 Base-Backbone interact. energy: 0.276 local terms energy: -101.419547 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -22.978 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -318.764668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.764668 (E_RNA) where: Base-Base interactions energy: -214.325 where: short stacking energy: -98.459 Base-Backbone interact. energy: -0.026 local terms energy: -104.413197 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -257.673756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.673756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.673756 (E_RNA) where: Base-Base interactions energy: -160.393 where: short stacking energy: -81.786 Base-Backbone interact. energy: -0.007 local terms energy: -97.272884 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -215.653728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.653728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.653728 (E_RNA) where: Base-Base interactions energy: -137.633 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.377 local terms energy: -77.643268 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -176.606556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.606556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.606556 (E_RNA) where: Base-Base interactions energy: -98.132 where: short stacking energy: -50.093 Base-Backbone interact. energy: 0.700 local terms energy: -79.174444 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -112.754308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.754308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.754308 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -25.230 Base-Backbone interact. energy: -0.565 local terms energy: -60.553288 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -8.519 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: 368 Temperature: 1.350000 Total energy: -96.934711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.934711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.934711 (E_RNA) where: Base-Base interactions energy: -39.422 where: short stacking energy: -39.948 Base-Backbone interact. energy: 1.947 local terms energy: -59.459946 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: 0.476 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -350.007950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.007950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.007950 (E_RNA) where: Base-Base interactions energy: -243.012 where: short stacking energy: -113.764 Base-Backbone interact. energy: -0.917 local terms energy: -106.078768 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -350.763582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.763582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.763582 (E_RNA) where: Base-Base interactions energy: -244.579 where: short stacking energy: -111.241 Base-Backbone interact. energy: -1.134 local terms energy: -105.050629 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -337.285692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.285692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.285692 (E_RNA) where: Base-Base interactions energy: -235.573 where: short stacking energy: -109.282 Base-Backbone interact. energy: -0.296 local terms energy: -101.416732 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -345.846985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.846985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.846985 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -104.800 Base-Backbone interact. energy: -1.612 local terms energy: -114.007150 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -268.016202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.016202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.016202 (E_RNA) where: Base-Base interactions energy: -176.553 where: short stacking energy: -84.968 Base-Backbone interact. energy: -0.508 local terms energy: -90.955572 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -20.654 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -256.398925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.398925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.398925 (E_RNA) where: Base-Base interactions energy: -175.685 where: short stacking energy: -76.255 Base-Backbone interact. energy: -0.163 local terms energy: -80.551010 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -17.159 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: 369 Temperature: 1.200000 Total energy: -241.903208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.903208 (E_RNA) where: Base-Base interactions energy: -155.447 where: short stacking energy: -68.099 Base-Backbone interact. energy: -1.419 local terms energy: -85.036683 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -131.446316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.446316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.446316 (E_RNA) where: Base-Base interactions energy: -56.676 where: short stacking energy: -32.848 Base-Backbone interact. energy: -0.129 local terms energy: -74.641057 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -145.215889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.215889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.215889 (E_RNA) where: Base-Base interactions energy: -93.732 where: short stacking energy: -41.506 Base-Backbone interact. energy: -2.278 local terms energy: -49.206419 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -118.108454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.108454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.108454 (E_RNA) where: Base-Base interactions energy: -57.786 where: short stacking energy: -44.003 Base-Backbone interact. energy: -0.258 local terms energy: -60.064518 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: 3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -356.136768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.136768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.136768 (E_RNA) where: Base-Base interactions energy: -240.165 where: short stacking energy: -106.772 Base-Backbone interact. energy: -2.003 local terms energy: -113.968244 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -355.665582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.665582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.665582 (E_RNA) where: Base-Base interactions energy: -241.030 where: short stacking energy: -106.527 Base-Backbone interact. energy: -1.068 local terms energy: -113.568112 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -344.113548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.113548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.113548 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.830 local terms energy: -109.428217 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -30.727 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: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -328.322391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.322391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.322391 (E_RNA) where: Base-Base interactions energy: -222.695 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.528 local terms energy: -105.099041 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -27.512 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -267.177720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.177720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.177720 (E_RNA) where: Base-Base interactions energy: -168.112 where: short stacking energy: -90.328 Base-Backbone interact. energy: 0.286 local terms energy: -99.352540 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -258.612453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.612453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.612453 (E_RNA) where: Base-Base interactions energy: -162.742 where: short stacking energy: -73.421 Base-Backbone interact. energy: 0.763 local terms energy: -96.633335 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -241.600540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.600540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.600540 (E_RNA) where: Base-Base interactions energy: -151.124 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.604 local terms energy: -89.872505 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -13.137 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -114.481675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.481675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.481675 (E_RNA) where: Base-Base interactions energy: -44.676 where: short stacking energy: -44.676 Base-Backbone interact. energy: -0.156 local terms energy: -69.649407 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -109.592824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.592824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.592824 (E_RNA) where: Base-Base interactions energy: -53.110 where: short stacking energy: -37.959 Base-Backbone interact. energy: -0.586 local terms energy: -55.897639 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: 2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -154.908047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.908047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.908047 (E_RNA) where: Base-Base interactions energy: -90.584 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.211 local terms energy: -64.112948 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -356.601863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.601863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.601863 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -110.256 Base-Backbone interact. energy: -0.468 local terms energy: -119.936929 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -352.149888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.149888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.149888 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -112.227 Base-Backbone interact. energy: -0.956 local terms energy: -109.392936 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -337.244661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.244661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.244661 (E_RNA) where: Base-Base interactions energy: -229.215 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.448 local terms energy: -107.581842 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -340.950307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.950307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.950307 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -101.261 Base-Backbone interact. energy: -2.382 local terms energy: -112.824996 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -276.915638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.915638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.915638 (E_RNA) where: Base-Base interactions energy: -174.955 where: short stacking energy: -100.535 Base-Backbone interact. energy: -0.296 local terms energy: -101.664853 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -28.046 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -242.117849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.117849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.117849 (E_RNA) where: Base-Base interactions energy: -158.923 where: short stacking energy: -79.976 Base-Backbone interact. energy: -0.541 local terms energy: -82.654179 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -17.860 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -249.191336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.191336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.191336 (E_RNA) where: Base-Base interactions energy: -155.612 where: short stacking energy: -79.542 Base-Backbone interact. energy: -0.145 local terms energy: -93.434314 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -135.644045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.644045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.644045 (E_RNA) where: Base-Base interactions energy: -61.074 where: short stacking energy: -47.270 Base-Backbone interact. energy: -0.232 local terms energy: -74.337820 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -110.934847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.934847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934847 (E_RNA) where: Base-Base interactions energy: -42.233 where: short stacking energy: -42.433 Base-Backbone interact. energy: -0.258 local terms energy: -68.443052 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -104.841920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.841920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.841920 (E_RNA) where: Base-Base interactions energy: -46.272 where: short stacking energy: -29.737 Base-Backbone interact. energy: -1.054 local terms energy: -57.515424 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -10.358 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -359.491482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.491482 (E_RNA) where: Base-Base interactions energy: -238.647 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.365 local terms energy: -120.479258 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -354.084607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.084607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.084607 (E_RNA) where: Base-Base interactions energy: -235.037 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.001 local terms energy: -119.046488 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -17.949 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -338.846889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.846889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846889 (E_RNA) where: Base-Base interactions energy: -229.997 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.662 local terms energy: -108.187975 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -332.557619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.557619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.557619 (E_RNA) where: Base-Base interactions energy: -229.624 where: short stacking energy: -109.618 Base-Backbone interact. energy: -0.055 local terms energy: -102.878958 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -274.595056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.595056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.595056 (E_RNA) where: Base-Base interactions energy: -182.035 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.133 local terms energy: -92.426757 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -246.520290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.520290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.520290 (E_RNA) where: Base-Base interactions energy: -159.463 where: short stacking energy: -83.081 Base-Backbone interact. energy: 0.174 local terms energy: -87.231220 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -20.279 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -247.333083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.333083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.333083 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.044 local terms energy: -85.309070 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -116.940332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.940332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.940332 (E_RNA) where: Base-Base interactions energy: -44.169 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.180 local terms energy: -72.591209 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -113.017430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.017430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.017430 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.068 local terms energy: -67.075150 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -102.537251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.537251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.537251 (E_RNA) where: Base-Base interactions energy: -32.284 where: short stacking energy: -29.094 Base-Backbone interact. energy: -0.142 local terms energy: -70.111060 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -353.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.438092 (E_RNA) where: Base-Base interactions energy: -237.128 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.043 local terms energy: -116.267372 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -345.694668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.694668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.694668 (E_RNA) where: Base-Base interactions energy: -231.496 where: short stacking energy: -102.461 Base-Backbone interact. energy: -1.829 local terms energy: -112.368969 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -344.056842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.056842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056842 (E_RNA) where: Base-Base interactions energy: -235.764 where: short stacking energy: -104.497 Base-Backbone interact. energy: -0.020 local terms energy: -108.273652 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -333.691183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.691183 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -98.081 Base-Backbone interact. energy: -0.005 local terms energy: -104.349190 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -275.433983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.433983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.433983 (E_RNA) where: Base-Base interactions energy: -175.385 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.106 local terms energy: -99.943168 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -23.581 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -238.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.604003 (E_RNA) where: Base-Base interactions energy: -152.444 where: short stacking energy: -76.777 Base-Backbone interact. energy: -0.517 local terms energy: -85.642460 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -251.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.013255 (E_RNA) where: Base-Base interactions energy: -162.265 where: short stacking energy: -73.460 Base-Backbone interact. energy: 2.209 local terms energy: -90.956695 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -131.651181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.651181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.651181 (E_RNA) where: Base-Base interactions energy: -67.331 where: short stacking energy: -36.883 Base-Backbone interact. energy: 0.711 local terms energy: -65.031684 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -110.977708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.977708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.977708 (E_RNA) where: Base-Base interactions energy: -43.500 where: short stacking energy: -36.543 Base-Backbone interact. energy: -0.402 local terms energy: -67.076398 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -2.937 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: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -103.741301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.741301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.741301 (E_RNA) where: Base-Base interactions energy: -32.913 where: short stacking energy: -32.128 Base-Backbone interact. energy: -0.750 local terms energy: -70.078640 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -12.970 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -357.584648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.584648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.584648 (E_RNA) where: Base-Base interactions energy: -241.066 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.625 local terms energy: -115.893917 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -354.164862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.164862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.164862 (E_RNA) where: Base-Base interactions energy: -243.931 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.690 local terms energy: -109.544621 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -342.871274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871274 (E_RNA) where: Base-Base interactions energy: -227.534 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.151 local terms energy: -115.186457 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -333.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.040169 (E_RNA) where: Base-Base interactions energy: -228.890 where: short stacking energy: -90.015 Base-Backbone interact. energy: -1.208 local terms energy: -102.942336 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -258.944862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.944862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.944862 (E_RNA) where: Base-Base interactions energy: -169.227 where: short stacking energy: -81.305 Base-Backbone interact. energy: 0.066 local terms energy: -89.783223 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -261.155926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.155926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.155926 (E_RNA) where: Base-Base interactions energy: -160.812 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.595 local terms energy: -99.748832 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -254.601631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.601631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.601631 (E_RNA) where: Base-Base interactions energy: -163.162 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.619 local terms energy: -90.820337 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -160.235142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.235142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.235142 (E_RNA) where: Base-Base interactions energy: -90.906 where: short stacking energy: -56.544 Base-Backbone interact. energy: 0.014 local terms energy: -69.342926 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -5.284 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: 374 Temperature: 1.300000 Total energy: -109.718057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.718057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.718057 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -42.211 Base-Backbone interact. energy: -0.198 local terms energy: -67.386885 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -103.177977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.177977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.177977 (E_RNA) where: Base-Base interactions energy: -37.972 where: short stacking energy: -34.878 Base-Backbone interact. energy: -0.100 local terms energy: -65.105594 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -360.600884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.600884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.600884 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -112.662 Base-Backbone interact. energy: -0.037 local terms energy: -120.152583 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -344.773710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.773710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.773710 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.743 local terms energy: -113.803064 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -342.212019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.212019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.212019 (E_RNA) where: Base-Base interactions energy: -231.863 where: short stacking energy: -101.845 Base-Backbone interact. energy: -1.098 local terms energy: -109.250765 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -33.409 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: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -330.881906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.881906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.881906 (E_RNA) where: Base-Base interactions energy: -228.310 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.340 local terms energy: -102.231842 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -273.464852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.464852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.464852 (E_RNA) where: Base-Base interactions energy: -167.015 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.020 local terms energy: -106.429574 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -241.122372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.122372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.122372 (E_RNA) where: Base-Base interactions energy: -152.885 where: short stacking energy: -76.059 Base-Backbone interact. energy: -0.008 local terms energy: -88.229311 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -239.457072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.457072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.457072 (E_RNA) where: Base-Base interactions energy: -150.223 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.058 local terms energy: -89.175943 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -113.279976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.279976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.279976 (E_RNA) where: Base-Base interactions energy: -31.907 where: short stacking energy: -32.207 Base-Backbone interact. energy: -1.135 local terms energy: -80.237753 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.798 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -184.113969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.113969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.113969 (E_RNA) where: Base-Base interactions energy: -114.592 where: short stacking energy: -62.708 Base-Backbone interact. energy: 0.372 local terms energy: -69.893745 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -8.577 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -104.812416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.812416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.812416 (E_RNA) where: Base-Base interactions energy: -43.489 where: short stacking energy: -34.725 Base-Backbone interact. energy: -1.416 local terms energy: -59.907066 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: 0.476 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: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -347.307765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.307765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.307765 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -108.892 Base-Backbone interact. energy: -1.127 local terms energy: -107.727556 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -345.315751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.315751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.315751 (E_RNA) where: Base-Base interactions energy: -224.838 where: short stacking energy: -101.105 Base-Backbone interact. energy: -1.400 local terms energy: -119.077947 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -32.485 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -333.021885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.021885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.021885 (E_RNA) where: Base-Base interactions energy: -226.931 where: short stacking energy: -102.059 Base-Backbone interact. energy: -0.755 local terms energy: -105.335430 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -339.706391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.706391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.706391 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -103.097 Base-Backbone interact. energy: -0.927 local terms energy: -110.256692 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -258.862195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.862195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.862195 (E_RNA) where: Base-Base interactions energy: -165.043 where: short stacking energy: -86.632 Base-Backbone interact. energy: 0.969 local terms energy: -94.788010 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -244.812062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.812062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.812062 (E_RNA) where: Base-Base interactions energy: -148.063 where: short stacking energy: -80.190 Base-Backbone interact. energy: -0.033 local terms energy: -96.715814 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -245.773835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.773835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.773835 (E_RNA) where: Base-Base interactions energy: -150.110 where: short stacking energy: -77.799 Base-Backbone interact. energy: -0.169 local terms energy: -95.494932 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -163.323727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.323727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.323727 (E_RNA) where: Base-Base interactions energy: -86.676 where: short stacking energy: -58.594 Base-Backbone interact. energy: -0.399 local terms energy: -76.248407 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -187.917871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.917871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.917871 (E_RNA) where: Base-Base interactions energy: -116.663 where: short stacking energy: -48.853 Base-Backbone interact. energy: 1.013 local terms energy: -72.267099 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -103.010667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.010667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.010667 (E_RNA) where: Base-Base interactions energy: -31.816 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.329 local terms energy: -70.866224 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -359.381208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.381208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.381208 (E_RNA) where: Base-Base interactions energy: -243.856 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.953 local terms energy: -114.572466 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -353.112734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.112734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.112734 (E_RNA) where: Base-Base interactions energy: -236.754 where: short stacking energy: -117.571 Base-Backbone interact. energy: -0.193 local terms energy: -116.165113 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.472 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: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -339.499353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.499353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.499353 (E_RNA) where: Base-Base interactions energy: -228.192 where: short stacking energy: -104.283 Base-Backbone interact. energy: -1.544 local terms energy: -109.763026 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -337.361609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.361609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.361609 (E_RNA) where: Base-Base interactions energy: -224.543 where: short stacking energy: -101.076 Base-Backbone interact. energy: -1.191 local terms energy: -111.627507 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -262.967863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.967863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.967863 (E_RNA) where: Base-Base interactions energy: -159.003 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.070 local terms energy: -103.894411 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -250.807761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.807761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.807761 (E_RNA) where: Base-Base interactions energy: -159.869 where: short stacking energy: -71.799 Base-Backbone interact. energy: -2.069 local terms energy: -88.869650 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -238.767886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.767886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.767886 (E_RNA) where: Base-Base interactions energy: -148.435 where: short stacking energy: -72.774 Base-Backbone interact. energy: -1.921 local terms energy: -88.411041 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -224.003543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.003543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.003543 (E_RNA) where: Base-Base interactions energy: -149.648 where: short stacking energy: -64.607 Base-Backbone interact. energy: -0.372 local terms energy: -73.983699 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -162.173496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.173496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.173496 (E_RNA) where: Base-Base interactions energy: -88.188 where: short stacking energy: -45.453 Base-Backbone interact. energy: 0.316 local terms energy: -74.301891 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -117.372212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.372212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.372212 (E_RNA) where: Base-Base interactions energy: -46.404 where: short stacking energy: -44.655 Base-Backbone interact. energy: -0.135 local terms energy: -70.834006 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -6.926 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -363.371621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.371621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371621 (E_RNA) where: Base-Base interactions energy: -246.675 where: short stacking energy: -112.430 Base-Backbone interact. energy: -1.036 local terms energy: -115.661033 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -34.156 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -352.354022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.354022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.354022 (E_RNA) where: Base-Base interactions energy: -241.136 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.532 local terms energy: -110.685979 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -31.860 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -339.634922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.634922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.634922 (E_RNA) where: Base-Base interactions energy: -227.268 where: short stacking energy: -106.121 Base-Backbone interact. energy: -0.627 local terms energy: -111.739279 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -338.546877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.546877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.546877 (E_RNA) where: Base-Base interactions energy: -237.436 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.502 local terms energy: -100.608176 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -261.658682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.658682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.658682 (E_RNA) where: Base-Base interactions energy: -167.195 where: short stacking energy: -72.370 Base-Backbone interact. energy: -1.146 local terms energy: -93.317999 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -254.485761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.485761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.485761 (E_RNA) where: Base-Base interactions energy: -158.469 where: short stacking energy: -79.162 Base-Backbone interact. energy: -0.287 local terms energy: -95.730472 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -24.491 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: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -247.598421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.598421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.598421 (E_RNA) where: Base-Base interactions energy: -162.570 where: short stacking energy: -68.989 Base-Backbone interact. energy: -1.145 local terms energy: -83.883756 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -237.912418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.912418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.912418 (E_RNA) where: Base-Base interactions energy: -144.587 where: short stacking energy: -73.651 Base-Backbone interact. energy: 0.107 local terms energy: -93.431949 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -19.351 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -113.496055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.496055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.496055 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.059 local terms energy: -64.201691 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -105.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.041843 (E_RNA) where: Base-Base interactions energy: -42.709 where: short stacking energy: -41.771 Base-Backbone interact. energy: -0.420 local terms energy: -61.912344 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: 1.563 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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -349.317451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.317451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.317451 (E_RNA) where: Base-Base interactions energy: -243.304 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.462 local terms energy: -105.551278 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -350.749718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.749718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.749718 (E_RNA) where: Base-Base interactions energy: -235.878 where: short stacking energy: -107.327 Base-Backbone interact. energy: -1.259 local terms energy: -113.612847 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -31.439 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -347.843681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.843681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.843681 (E_RNA) where: Base-Base interactions energy: -236.573 where: short stacking energy: -112.668 Base-Backbone interact. energy: -1.121 local terms energy: -110.149672 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -331.778978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.778978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.778978 (E_RNA) where: Base-Base interactions energy: -221.454 where: short stacking energy: -95.284 Base-Backbone interact. energy: -0.031 local terms energy: -110.293624 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -277.674153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.674153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.674153 (E_RNA) where: Base-Base interactions energy: -178.775 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.021 local terms energy: -98.877747 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.060 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: 379 Temperature: 1.150000 Total energy: -247.977471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.977471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.977471 (E_RNA) where: Base-Base interactions energy: -157.597 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.201 local terms energy: -90.179396 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -21.848 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: 379 Temperature: 1.200000 Total energy: -252.823686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.823686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.823686 (E_RNA) where: Base-Base interactions energy: -175.207 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.237 local terms energy: -77.379991 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -232.249240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.249240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.249240 (E_RNA) where: Base-Base interactions energy: -142.876 where: short stacking energy: -76.470 Base-Backbone interact. energy: -0.298 local terms energy: -89.075830 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -23.327 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -101.156393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.156393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.156393 (E_RNA) where: Base-Base interactions energy: -43.833 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.271 local terms energy: -57.051847 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -107.830868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.830868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.830868 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -38.352 Base-Backbone interact. energy: -1.662 local terms energy: -56.749786 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -360.090573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.090573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.090573 (E_RNA) where: Base-Base interactions energy: -240.389 where: short stacking energy: -108.978 Base-Backbone interact. energy: -1.712 local terms energy: -117.989303 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -341.897925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.897925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.897925 (E_RNA) where: Base-Base interactions energy: -240.262 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.108 local terms energy: -101.528160 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -342.922994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922994 (E_RNA) where: Base-Base interactions energy: -229.740 where: short stacking energy: -112.952 Base-Backbone interact. energy: -0.437 local terms energy: -112.746174 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -333.671022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.671022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.671022 (E_RNA) where: Base-Base interactions energy: -228.746 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.038 local terms energy: -104.886227 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -264.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.722352 (E_RNA) where: Base-Base interactions energy: -172.454 where: short stacking energy: -77.134 Base-Backbone interact. energy: 0.357 local terms energy: -92.626192 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -250.009506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.009506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.009506 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -71.160 Base-Backbone interact. energy: -0.277 local terms energy: -95.426513 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -249.782152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.782152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.782152 (E_RNA) where: Base-Base interactions energy: -163.943 where: short stacking energy: -79.445 Base-Backbone interact. energy: 2.714 local terms energy: -88.553109 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -237.226123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.226123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.226123 (E_RNA) where: Base-Base interactions energy: -155.086 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.787 local terms energy: -81.353547 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -19.831 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -108.419498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.419498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.419498 (E_RNA) where: Base-Base interactions energy: -31.380 where: short stacking energy: -29.822 Base-Backbone interact. energy: -1.096 local terms energy: -75.943603 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 2.296 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -106.939159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.939159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.939159 (E_RNA) where: Base-Base interactions energy: -35.771 where: short stacking energy: -35.771 Base-Backbone interact. energy: 0.612 local terms energy: -71.779453 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -2.247 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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -357.053920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.053920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.053920 (E_RNA) where: Base-Base interactions energy: -240.782 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.712 local terms energy: -115.560319 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -34.177 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -340.904081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.904081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.904081 (E_RNA) where: Base-Base interactions energy: -234.225 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.906 local terms energy: -105.772478 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -348.909449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.909449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.909449 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.516 local terms energy: -108.588468 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -342.414779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.414779 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -95.549 Base-Backbone interact. energy: -1.121 local terms energy: -103.332786 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -304.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.170867 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.686 local terms energy: -96.900139 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -251.198514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.198514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.198514 (E_RNA) where: Base-Base interactions energy: -155.963 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.481 local terms energy: -94.753766 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -235.124353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.124353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.124353 (E_RNA) where: Base-Base interactions energy: -159.122 where: short stacking energy: -64.866 Base-Backbone interact. energy: 1.015 local terms energy: -77.017637 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -227.524642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.524642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.524642 (E_RNA) where: Base-Base interactions energy: -147.990 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.116 local terms energy: -79.417847 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -16.755 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -114.907197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.907197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.907197 (E_RNA) where: Base-Base interactions energy: -45.057 where: short stacking energy: -45.057 Base-Backbone interact. energy: -0.462 local terms energy: -69.388783 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -97.358510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.358510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.358510 (E_RNA) where: Base-Base interactions energy: -48.399 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.757 local terms energy: -48.202183 where: bonds (distance) C4'-P energy: -5.049 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -356.231146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.231146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.231146 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -105.368 Base-Backbone interact. energy: -1.365 local terms energy: -112.706520 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -339.371836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.371836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.371836 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -106.138 Base-Backbone interact. energy: -0.339 local terms energy: -102.290464 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -352.574812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.574812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.574812 (E_RNA) where: Base-Base interactions energy: -243.175 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.018 local terms energy: -109.381343 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -344.804166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.804166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.804166 (E_RNA) where: Base-Base interactions energy: -233.082 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.123 local terms energy: -111.599559 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -296.222155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.222155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.222155 (E_RNA) where: Base-Base interactions energy: -205.815 where: short stacking energy: -93.574 Base-Backbone interact. energy: -1.059 local terms energy: -89.348387 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -271.644400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.644400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.644400 (E_RNA) where: Base-Base interactions energy: -184.530 where: short stacking energy: -86.895 Base-Backbone interact. energy: -0.548 local terms energy: -86.566109 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -231.102112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.102112 (E_RNA) where: Base-Base interactions energy: -143.501 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.532 local terms energy: -87.069395 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -184.837690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.837690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.837690 (E_RNA) where: Base-Base interactions energy: -108.112 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.031 local terms energy: -76.694275 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -119.490932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.490932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.490932 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -44.972 Base-Backbone interact. energy: -1.250 local terms energy: -73.268825 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -105.186006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.186006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.186006 (E_RNA) where: Base-Base interactions energy: -37.494 where: short stacking energy: -39.294 Base-Backbone interact. energy: -0.104 local terms energy: -67.588594 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -351.179801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.179801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.179801 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.384 local terms energy: -111.076778 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -29.165 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -355.339786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.339786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.339786 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.984 local terms energy: -110.941219 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -349.777612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.777612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.777612 (E_RNA) where: Base-Base interactions energy: -237.247 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.004 local terms energy: -112.527044 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -343.420672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.420672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.420672 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -104.690 Base-Backbone interact. energy: -0.737 local terms energy: -113.008085 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -297.699307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.699307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.699307 (E_RNA) where: Base-Base interactions energy: -190.933 where: short stacking energy: -82.222 Base-Backbone interact. energy: -0.013 local terms energy: -106.752530 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -272.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.726421 (E_RNA) where: Base-Base interactions energy: -188.870 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.646 local terms energy: -83.210058 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -239.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.891697 (E_RNA) where: Base-Base interactions energy: -146.424 where: short stacking energy: -74.925 Base-Backbone interact. energy: -0.219 local terms energy: -93.248265 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -19.970 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -201.924717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.924717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.924717 (E_RNA) where: Base-Base interactions energy: -121.102 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.316 local terms energy: -80.506200 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -22.119 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -118.657409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.657409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.657409 (E_RNA) where: Base-Base interactions energy: -49.030 where: short stacking energy: -32.906 Base-Backbone interact. energy: 0.335 local terms energy: -69.962397 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -105.946176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.946176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.946176 (E_RNA) where: Base-Base interactions energy: -40.569 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.093 local terms energy: -65.284066 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -4.767 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: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -352.753249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.753249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.753249 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -109.600 Base-Backbone interact. energy: -0.908 local terms energy: -103.920922 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -351.452112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.452112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.452112 (E_RNA) where: Base-Base interactions energy: -237.201 where: short stacking energy: -104.372 Base-Backbone interact. energy: -0.089 local terms energy: -114.162250 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -341.779045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.779045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.779045 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -106.663 Base-Backbone interact. energy: 1.809 local terms energy: -108.976932 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -341.121815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.121815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.121815 (E_RNA) where: Base-Base interactions energy: -230.981 where: short stacking energy: -98.694 Base-Backbone interact. energy: -1.583 local terms energy: -108.558320 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -27.815 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -309.165754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.165754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.165754 (E_RNA) where: Base-Base interactions energy: -210.687 where: short stacking energy: -84.532 Base-Backbone interact. energy: -0.879 local terms energy: -97.599993 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -282.087497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.087497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.087497 (E_RNA) where: Base-Base interactions energy: -185.501 where: short stacking energy: -81.271 Base-Backbone interact. energy: -1.089 local terms energy: -95.497727 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -260.261059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.261059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.261059 (E_RNA) where: Base-Base interactions energy: -164.174 where: short stacking energy: -83.016 Base-Backbone interact. energy: 0.136 local terms energy: -96.222823 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -220.634469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.634469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.634469 (E_RNA) where: Base-Base interactions energy: -129.166 where: short stacking energy: -70.667 Base-Backbone interact. energy: 0.813 local terms energy: -92.281802 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -114.767269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.767269 (E_RNA) where: Base-Base interactions energy: -53.734 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.741 local terms energy: -60.292052 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -110.815775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.815775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.815775 (E_RNA) where: Base-Base interactions energy: -44.103 where: short stacking energy: -42.984 Base-Backbone interact. energy: 0.068 local terms energy: -66.780123 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -358.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.593912 (E_RNA) where: Base-Base interactions energy: -252.987 where: short stacking energy: -110.035 Base-Backbone interact. energy: -0.746 local terms energy: -104.861058 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -27.921 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -346.528294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.528294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.528294 (E_RNA) where: Base-Base interactions energy: -245.736 where: short stacking energy: -112.121 Base-Backbone interact. energy: -1.196 local terms energy: -99.595780 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -348.747694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.747694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.747694 (E_RNA) where: Base-Base interactions energy: -234.486 where: short stacking energy: -103.894 Base-Backbone interact. energy: -1.993 local terms energy: -112.268173 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -338.673380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.673380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.673380 (E_RNA) where: Base-Base interactions energy: -226.276 where: short stacking energy: -107.189 Base-Backbone interact. energy: -0.098 local terms energy: -112.299123 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -308.757651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.757651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.757651 (E_RNA) where: Base-Base interactions energy: -208.283 where: short stacking energy: -91.373 Base-Backbone interact. energy: 0.467 local terms energy: -100.940884 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -288.980474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.980474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.980474 (E_RNA) where: Base-Base interactions energy: -193.863 where: short stacking energy: -90.197 Base-Backbone interact. energy: -1.319 local terms energy: -93.798081 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -25.713 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: 385 Temperature: 1.200000 Total energy: -283.082063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.082063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.082063 (E_RNA) where: Base-Base interactions energy: -188.366 where: short stacking energy: -81.269 Base-Backbone interact. energy: -0.457 local terms energy: -94.259467 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -225.241115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.241115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.241115 (E_RNA) where: Base-Base interactions energy: -132.793 where: short stacking energy: -73.236 Base-Backbone interact. energy: -0.171 local terms energy: -92.276843 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -112.068410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.068410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.068410 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -39.269 Base-Backbone interact. energy: -0.552 local terms energy: -72.248006 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -118.148584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.148584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.148584 (E_RNA) where: Base-Base interactions energy: -52.462 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.583 local terms energy: -65.103210 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -348.688111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.688111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.688111 (E_RNA) where: Base-Base interactions energy: -239.044 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.010 local terms energy: -109.633681 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -351.028497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.028497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.028497 (E_RNA) where: Base-Base interactions energy: -239.901 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.475 local terms energy: -110.652518 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -348.423632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423632 (E_RNA) where: Base-Base interactions energy: -238.361 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.030 local terms energy: -110.032730 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -332.300305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.300305 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.002 local terms energy: -100.799611 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -297.289201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.289201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.289201 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -87.307 Base-Backbone interact. energy: -0.733 local terms energy: -93.484940 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -23.082 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -306.481346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.481346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.481346 (E_RNA) where: Base-Base interactions energy: -205.917 where: short stacking energy: -93.628 Base-Backbone interact. energy: -0.045 local terms energy: -100.518980 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -295.065964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.065964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.065964 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -85.835 Base-Backbone interact. energy: -2.110 local terms energy: -97.005450 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -214.127224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.127224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.127224 (E_RNA) where: Base-Base interactions energy: -136.877 where: short stacking energy: -70.810 Base-Backbone interact. energy: -0.115 local terms energy: -77.135331 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -115.689555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.689555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.689555 (E_RNA) where: Base-Base interactions energy: -57.494 where: short stacking energy: -57.315 Base-Backbone interact. energy: 3.212 local terms energy: -61.407669 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -2.555 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -114.721457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.721457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.721457 (E_RNA) where: Base-Base interactions energy: -44.119 where: short stacking energy: -39.560 Base-Backbone interact. energy: -0.506 local terms energy: -70.095928 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -357.409442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.409442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.409442 (E_RNA) where: Base-Base interactions energy: -241.834 where: short stacking energy: -111.097 Base-Backbone interact. energy: -1.097 local terms energy: -114.478300 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -355.647258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.647258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647258 (E_RNA) where: Base-Base interactions energy: -244.082 where: short stacking energy: -107.912 Base-Backbone interact. energy: -0.003 local terms energy: -111.562229 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -343.445516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.445516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.445516 (E_RNA) where: Base-Base interactions energy: -229.613 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.344 local terms energy: -113.488014 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -307.184096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.184096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.184096 (E_RNA) where: Base-Base interactions energy: -206.855 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.099 local terms energy: -100.229614 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -327.370822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.370822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.370822 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -105.373 Base-Backbone interact. energy: -0.167 local terms energy: -99.686409 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -287.615810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.615810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.615810 (E_RNA) where: Base-Base interactions energy: -195.493 where: short stacking energy: -84.004 Base-Backbone interact. energy: 0.710 local terms energy: -92.832870 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -20.628 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: 387 Temperature: 1.200000 Total energy: -281.123086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.123086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.123086 (E_RNA) where: Base-Base interactions energy: -192.473 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.024 local terms energy: -88.626335 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -222.286300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.286300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.286300 (E_RNA) where: Base-Base interactions energy: -129.129 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.028 local terms energy: -93.129794 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -115.834930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.834930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.834930 (E_RNA) where: Base-Base interactions energy: -48.756 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.147 local terms energy: -66.931374 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -107.223520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.223520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.223520 (E_RNA) where: Base-Base interactions energy: -36.053 where: short stacking energy: -32.520 Base-Backbone interact. energy: -0.090 local terms energy: -71.080874 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -355.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.367852 (E_RNA) where: Base-Base interactions energy: -235.452 where: short stacking energy: -101.502 Base-Backbone interact. energy: -1.631 local terms energy: -118.284998 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -350.054198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.054198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.054198 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -107.016 Base-Backbone interact. energy: -1.062 local terms energy: -109.357099 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -344.237704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.237704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.237704 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.003 local terms energy: -112.085323 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -317.118067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.118067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.118067 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -101.870 Base-Backbone interact. energy: -0.584 local terms energy: -95.762272 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -327.199341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.199341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.199341 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.149 local terms energy: -100.070534 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -294.692348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.692348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.692348 (E_RNA) where: Base-Base interactions energy: -206.335 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.032 local terms energy: -88.325735 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -218.584641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.584641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.584641 (E_RNA) where: Base-Base interactions energy: -144.846 where: short stacking energy: -66.132 Base-Backbone interact. energy: -1.696 local terms energy: -72.042425 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -271.671109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.671109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.671109 (E_RNA) where: Base-Base interactions energy: -192.057 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.155 local terms energy: -79.459589 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -109.390945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.390945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.390945 (E_RNA) where: Base-Base interactions energy: -48.571 where: short stacking energy: -29.336 Base-Backbone interact. energy: 5.143 local terms energy: -65.962321 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -106.336691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.336691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.336691 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -37.860 Base-Backbone interact. energy: -0.882 local terms energy: -62.348468 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -6.795 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -354.756072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.756072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.756072 (E_RNA) where: Base-Base interactions energy: -242.151 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.948 local terms energy: -111.657060 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -349.522582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.522582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.522582 (E_RNA) where: Base-Base interactions energy: -235.462 where: short stacking energy: -101.992 Base-Backbone interact. energy: -1.595 local terms energy: -112.465032 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -337.724180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.724180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.724180 (E_RNA) where: Base-Base interactions energy: -239.383 where: short stacking energy: -101.662 Base-Backbone interact. energy: -2.211 local terms energy: -96.129723 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -344.321984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.321984 (E_RNA) where: Base-Base interactions energy: -238.222 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.619 local terms energy: -105.481333 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -31.624 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -299.392960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.392960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.392960 (E_RNA) where: Base-Base interactions energy: -201.156 where: short stacking energy: -88.735 Base-Backbone interact. energy: 0.716 local terms energy: -98.952964 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -289.409614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.409614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.409614 (E_RNA) where: Base-Base interactions energy: -197.977 where: short stacking energy: -80.571 Base-Backbone interact. energy: -1.559 local terms energy: -89.873615 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -16.817 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: 389 Temperature: 1.200000 Total energy: -255.923457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.923457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.923457 (E_RNA) where: Base-Base interactions energy: -160.744 where: short stacking energy: -89.056 Base-Backbone interact. energy: -0.099 local terms energy: -95.080830 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -15.435 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -220.301000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.301000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.301000 (E_RNA) where: Base-Base interactions energy: -141.141 where: short stacking energy: -61.735 Base-Backbone interact. energy: 0.178 local terms energy: -79.338175 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -120.508384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.508384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.508384 (E_RNA) where: Base-Base interactions energy: -53.146 where: short stacking energy: -39.794 Base-Backbone interact. energy: -0.353 local terms energy: -67.009515 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -7.652 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -101.520116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.520116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.520116 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -39.247 Base-Backbone interact. energy: -0.090 local terms energy: -59.889188 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -357.296974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.296974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.296974 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -106.455 Base-Backbone interact. energy: -1.270 local terms energy: -113.617031 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -32.592 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: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -347.727408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.727408 (E_RNA) where: Base-Base interactions energy: -234.478 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.543 local terms energy: -112.706976 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -33.453 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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -336.578490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.578490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.578490 (E_RNA) where: Base-Base interactions energy: -232.489 where: short stacking energy: -110.329 Base-Backbone interact. energy: -1.046 local terms energy: -103.043606 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -338.919118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.919118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.919118 (E_RNA) where: Base-Base interactions energy: -229.745 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.843 local terms energy: -108.330804 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -308.787329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.787329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.787329 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.722 local terms energy: -92.859885 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -22.913 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -291.351600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.351600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.351600 (E_RNA) where: Base-Base interactions energy: -190.680 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.737 local terms energy: -99.934864 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -23.534 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -243.038494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.038494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.038494 (E_RNA) where: Base-Base interactions energy: -157.107 where: short stacking energy: -79.597 Base-Backbone interact. energy: -0.059 local terms energy: -85.872637 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -230.782973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.782973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.782973 (E_RNA) where: Base-Base interactions energy: -147.983 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.174 local terms energy: -82.626275 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -116.305410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.305410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.305410 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -35.827 Base-Backbone interact. energy: -0.764 local terms energy: -78.677252 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -121.524013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.524013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.524013 (E_RNA) where: Base-Base interactions energy: -47.803 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.123 local terms energy: -73.597444 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -7.872 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: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -357.160288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.160288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.160288 (E_RNA) where: Base-Base interactions energy: -237.885 where: short stacking energy: -109.282 Base-Backbone interact. energy: -1.284 local terms energy: -117.991546 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -33.755 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -351.788518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.788518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.788518 (E_RNA) where: Base-Base interactions energy: -235.016 where: short stacking energy: -113.936 Base-Backbone interact. energy: 0.252 local terms energy: -117.023834 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -340.480247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.480247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.480247 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.655 local terms energy: -103.820050 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -349.244907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.244907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.244907 (E_RNA) where: Base-Base interactions energy: -238.849 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.476 local terms energy: -109.919397 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -309.753465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.753465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.753465 (E_RNA) where: Base-Base interactions energy: -218.745 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.075 local terms energy: -90.933366 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -285.648446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.648446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.648446 (E_RNA) where: Base-Base interactions energy: -185.043 where: short stacking energy: -75.103 Base-Backbone interact. energy: -0.880 local terms energy: -99.725004 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -243.732366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.732366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.732366 (E_RNA) where: Base-Base interactions energy: -157.504 where: short stacking energy: -80.935 Base-Backbone interact. energy: -0.003 local terms energy: -86.225694 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -210.375725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.375725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.375725 (E_RNA) where: Base-Base interactions energy: -126.526 where: short stacking energy: -58.535 Base-Backbone interact. energy: 1.347 local terms energy: -85.196180 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -9.298 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: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -113.308241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.308241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.308241 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -36.796 Base-Backbone interact. energy: -0.812 local terms energy: -66.607775 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -115.060100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.060100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.060100 (E_RNA) where: Base-Base interactions energy: -48.946 where: short stacking energy: -26.968 Base-Backbone interact. energy: -0.231 local terms energy: -65.883851 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: 3.464 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: 392 Temperature: 0.900000 Total energy: -351.708227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.708227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708227 (E_RNA) where: Base-Base interactions energy: -239.770 where: short stacking energy: -111.358 Base-Backbone interact. energy: -1.262 local terms energy: -110.676339 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -31.127 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -357.489999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.489999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.489999 (E_RNA) where: Base-Base interactions energy: -239.408 where: short stacking energy: -106.098 Base-Backbone interact. energy: -2.172 local terms energy: -115.909961 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -329.382220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.382220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.382220 (E_RNA) where: Base-Base interactions energy: -224.880 where: short stacking energy: -98.204 Base-Backbone interact. energy: -0.855 local terms energy: -103.647816 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -329.545081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.545081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.545081 (E_RNA) where: Base-Base interactions energy: -224.717 where: short stacking energy: -100.752 Base-Backbone interact. energy: -0.182 local terms energy: -104.645571 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -291.234289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.234289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.234289 (E_RNA) where: Base-Base interactions energy: -192.839 where: short stacking energy: -80.898 Base-Backbone interact. energy: -0.957 local terms energy: -97.437644 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -21.997 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: 392 Temperature: 1.150000 Total energy: -305.870279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.870279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.870279 (E_RNA) where: Base-Base interactions energy: -208.897 where: short stacking energy: -90.986 Base-Backbone interact. energy: -0.583 local terms energy: -96.389662 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -237.519636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.519636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.519636 (E_RNA) where: Base-Base interactions energy: -148.566 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.060 local terms energy: -88.893809 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -230.322529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.322529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.322529 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -80.118 Base-Backbone interact. energy: -0.004 local terms energy: -78.765066 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -13.586 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: 392 Temperature: 1.300000 Total energy: -116.650704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.650704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.650704 (E_RNA) where: Base-Base interactions energy: -52.327 where: short stacking energy: -36.422 Base-Backbone interact. energy: -0.490 local terms energy: -63.833332 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -106.956712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.956712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.956712 (E_RNA) where: Base-Base interactions energy: -37.214 where: short stacking energy: -37.214 Base-Backbone interact. energy: 2.840 local terms energy: -72.583220 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -354.560114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.560114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.560114 (E_RNA) where: Base-Base interactions energy: -242.204 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.754 local terms energy: -111.601582 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -355.442611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.442611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.442611 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.894 local terms energy: -113.176939 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -337.557461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.557461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.557461 (E_RNA) where: Base-Base interactions energy: -225.175 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.299 local terms energy: -112.083896 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -29.413 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: 393 Temperature: 1.050000 Total energy: -338.280479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.280479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.280479 (E_RNA) where: Base-Base interactions energy: -231.218 where: short stacking energy: -110.919 Base-Backbone interact. energy: 1.363 local terms energy: -108.425141 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -30.011 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -303.720274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.720274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.720274 (E_RNA) where: Base-Base interactions energy: -207.114 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.496 local terms energy: -96.110288 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -279.353236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.353236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.353236 (E_RNA) where: Base-Base interactions energy: -181.990 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.017 local terms energy: -97.345472 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -21.984 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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -266.046343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.046343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.046343 (E_RNA) where: Base-Base interactions energy: -162.315 where: short stacking energy: -78.563 Base-Backbone interact. energy: -1.612 local terms energy: -102.119791 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -24.519 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -209.714475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.714475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.714475 (E_RNA) where: Base-Base interactions energy: -136.154 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.181 local terms energy: -73.379170 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -112.863305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.863305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.863305 (E_RNA) where: Base-Base interactions energy: -44.373 where: short stacking energy: -37.312 Base-Backbone interact. energy: -0.474 local terms energy: -68.016527 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -98.973059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.973059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.973059 (E_RNA) where: Base-Base interactions energy: -33.162 where: short stacking energy: -32.789 Base-Backbone interact. energy: -0.749 local terms energy: -65.063034 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -354.772349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772349 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -96.518 Base-Backbone interact. energy: -1.580 local terms energy: -114.617556 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -33.944 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -339.540998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.540998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.540998 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -88.195 Base-Backbone interact. energy: -0.648 local terms energy: -96.166578 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -25.519 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: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -337.587502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.587502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.587502 (E_RNA) where: Base-Base interactions energy: -232.295 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.780 local terms energy: -104.512568 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -338.926810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.926810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.926810 (E_RNA) where: Base-Base interactions energy: -228.113 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.010 local terms energy: -110.803025 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -270.323047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.323047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.323047 (E_RNA) where: Base-Base interactions energy: -172.322 where: short stacking energy: -79.703 Base-Backbone interact. energy: 0.213 local terms energy: -98.214314 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -280.478881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.478881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.478881 (E_RNA) where: Base-Base interactions energy: -190.195 where: short stacking energy: -83.196 Base-Backbone interact. energy: 0.050 local terms energy: -90.333944 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -254.006897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.006897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.006897 (E_RNA) where: Base-Base interactions energy: -159.558 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.028 local terms energy: -94.420519 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -21.208 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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -123.889441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.889441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.889441 (E_RNA) where: Base-Base interactions energy: -53.662 where: short stacking energy: -51.449 Base-Backbone interact. energy: 1.754 local terms energy: -71.981013 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -5.846 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -105.685223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.685223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.685223 (E_RNA) where: Base-Base interactions energy: -35.654 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.160 local terms energy: -69.871486 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -107.383596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.383596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.383596 (E_RNA) where: Base-Base interactions energy: -41.860 where: short stacking energy: -40.977 Base-Backbone interact. energy: 0.106 local terms energy: -65.630060 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -353.836273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.836273 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.035 local terms energy: -118.647702 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.294 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -351.689992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.689992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.689992 (E_RNA) where: Base-Base interactions energy: -239.426 where: short stacking energy: -102.195 Base-Backbone interact. energy: -1.006 local terms energy: -111.258135 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -340.351802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.351802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.351802 (E_RNA) where: Base-Base interactions energy: -232.280 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.661 local terms energy: -107.411157 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.017 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: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -326.289807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.289807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289807 (E_RNA) where: Base-Base interactions energy: -214.833 where: short stacking energy: -93.566 Base-Backbone interact. energy: -0.661 local terms energy: -110.795470 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -302.734932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.734932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.734932 (E_RNA) where: Base-Base interactions energy: -209.748 where: short stacking energy: -92.513 Base-Backbone interact. energy: -0.170 local terms energy: -92.816499 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -246.428231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.428231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.428231 (E_RNA) where: Base-Base interactions energy: -164.245 where: short stacking energy: -82.933 Base-Backbone interact. energy: 1.208 local terms energy: -83.391284 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -240.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.966220 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.103 local terms energy: -80.977447 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -134.583354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.583354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.583354 (E_RNA) where: Base-Base interactions energy: -72.180 where: short stacking energy: -52.447 Base-Backbone interact. energy: 0.731 local terms energy: -63.133515 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -7.443 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -108.517656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.517656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.517656 (E_RNA) where: Base-Base interactions energy: -33.057 where: short stacking energy: -33.057 Base-Backbone interact. energy: 2.307 local terms energy: -77.768096 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -106.803614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.803614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.803614 (E_RNA) where: Base-Base interactions energy: -35.344 where: short stacking energy: -29.624 Base-Backbone interact. energy: 2.320 local terms energy: -73.779376 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -353.173999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.173999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.173999 (E_RNA) where: Base-Base interactions energy: -247.430 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.429 local terms energy: -105.314844 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -348.115332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.115332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.115332 (E_RNA) where: Base-Base interactions energy: -243.939 where: short stacking energy: -117.168 Base-Backbone interact. energy: -1.950 local terms energy: -102.226420 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -343.323559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.323559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.323559 (E_RNA) where: Base-Base interactions energy: -240.409 where: short stacking energy: -101.152 Base-Backbone interact. energy: -0.846 local terms energy: -102.068632 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -25.734 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -339.937102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.937102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.937102 (E_RNA) where: Base-Base interactions energy: -231.581 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.646 local terms energy: -107.709803 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -29.067 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -317.297444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297444 (E_RNA) where: Base-Base interactions energy: -217.519 where: short stacking energy: -99.905 Base-Backbone interact. energy: -0.002 local terms energy: -99.776506 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -13.515 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: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -245.081069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.081069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.081069 (E_RNA) where: Base-Base interactions energy: -154.177 where: short stacking energy: -80.813 Base-Backbone interact. energy: -0.048 local terms energy: -90.855286 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -232.347368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.347368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.347368 (E_RNA) where: Base-Base interactions energy: -152.086 where: short stacking energy: -76.588 Base-Backbone interact. energy: 0.257 local terms energy: -80.518164 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -119.913079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.913079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.913079 (E_RNA) where: Base-Base interactions energy: -43.855 where: short stacking energy: -43.655 Base-Backbone interact. energy: -1.436 local terms energy: -74.622562 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -111.897946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.897946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.897946 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -32.960 Base-Backbone interact. energy: -0.144 local terms energy: -68.090236 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -101.695153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.695153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695153 (E_RNA) where: Base-Base interactions energy: -41.431 where: short stacking energy: -37.036 Base-Backbone interact. energy: -0.730 local terms energy: -59.533672 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -355.272389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.272389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.272389 (E_RNA) where: Base-Base interactions energy: -243.905 where: short stacking energy: -111.504 Base-Backbone interact. energy: -1.115 local terms energy: -110.251867 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -352.351701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.351701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.351701 (E_RNA) where: Base-Base interactions energy: -241.437 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.077 local terms energy: -110.837686 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -16.213 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -346.601907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.601907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601907 (E_RNA) where: Base-Base interactions energy: -235.566 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.545 local terms energy: -110.490707 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -324.570097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.570097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.570097 (E_RNA) where: Base-Base interactions energy: -224.990 where: short stacking energy: -104.245 Base-Backbone interact. energy: -0.871 local terms energy: -98.708674 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -336.855782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.855782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.855782 (E_RNA) where: Base-Base interactions energy: -231.123 where: short stacking energy: -116.799 Base-Backbone interact. energy: 1.116 local terms energy: -106.848693 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -248.435767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.435767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.435767 (E_RNA) where: Base-Base interactions energy: -160.713 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.594 local terms energy: -87.129224 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -233.581405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.581405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.581405 (E_RNA) where: Base-Base interactions energy: -149.747 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.403 local terms energy: -83.431368 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -21.246 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -127.711348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.711348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.711348 (E_RNA) where: Base-Base interactions energy: -53.555 where: short stacking energy: -34.567 Base-Backbone interact. energy: -0.237 local terms energy: -73.919099 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -117.462266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.462266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.462266 (E_RNA) where: Base-Base interactions energy: -63.047 where: short stacking energy: -59.025 Base-Backbone interact. energy: 0.529 local terms energy: -54.944448 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -0.627 tors. eta vs tors. theta energy: -13.731 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -108.019690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.019690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.019690 (E_RNA) where: Base-Base interactions energy: -35.097 where: short stacking energy: -35.297 Base-Backbone interact. energy: -0.488 local terms energy: -72.434977 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -7.441 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: 398 Temperature: 0.900000 Total energy: -357.757805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.757805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.757805 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -114.912 Base-Backbone interact. energy: -0.550 local terms energy: -116.132754 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -344.354527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.354527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.354527 (E_RNA) where: Base-Base interactions energy: -231.240 where: short stacking energy: -105.705 Base-Backbone interact. energy: -0.909 local terms energy: -112.205431 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -350.783424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.783424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.783424 (E_RNA) where: Base-Base interactions energy: -235.309 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.283 local terms energy: -115.191086 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -302.659946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.659946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.659946 (E_RNA) where: Base-Base interactions energy: -212.021 where: short stacking energy: -92.523 Base-Backbone interact. energy: -1.094 local terms energy: -89.544552 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -20.800 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: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -328.968582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.968582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.968582 (E_RNA) where: Base-Base interactions energy: -230.385 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.343 local terms energy: -98.240497 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -237.522570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.522570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.522570 (E_RNA) where: Base-Base interactions energy: -144.936 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.161 local terms energy: -92.425524 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -16.704 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -123.654415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.654415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.654415 (E_RNA) where: Base-Base interactions energy: -50.276 where: short stacking energy: -41.543 Base-Backbone interact. energy: -0.248 local terms energy: -73.130311 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -233.218360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.218360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.218360 (E_RNA) where: Base-Base interactions energy: -143.539 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.764 local terms energy: -88.915622 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -107.009559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.009559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.009559 (E_RNA) where: Base-Base interactions energy: -38.957 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.400 local terms energy: -67.652245 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -110.102290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.102290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.102290 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -47.276 Base-Backbone interact. energy: -0.110 local terms energy: -62.716071 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -351.545619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.545619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.545619 (E_RNA) where: Base-Base interactions energy: -232.565 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.681 local terms energy: -118.299420 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -356.881486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.881486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.881486 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -114.402 Base-Backbone interact. energy: -1.713 local terms energy: -117.293058 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -354.324676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.324676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.324676 (E_RNA) where: Base-Base interactions energy: -239.949 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.663 local terms energy: -113.712643 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -346.465954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.465954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.465954 (E_RNA) where: Base-Base interactions energy: -236.264 where: short stacking energy: -105.211 Base-Backbone interact. energy: -0.285 local terms energy: -109.916997 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -33.367 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -288.150579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.150579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.150579 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -84.002 Base-Backbone interact. energy: -0.090 local terms energy: -98.339037 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -244.091301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.091301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.091301 (E_RNA) where: Base-Base interactions energy: -153.927 where: short stacking energy: -67.391 Base-Backbone interact. energy: 1.215 local terms energy: -91.379566 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -22.795 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -127.600992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.600992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.600992 (E_RNA) where: Base-Base interactions energy: -59.162 where: short stacking energy: -56.824 Base-Backbone interact. energy: -0.150 local terms energy: -68.289773 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -223.076961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.076961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.076961 (E_RNA) where: Base-Base interactions energy: -141.867 where: short stacking energy: -72.125 Base-Backbone interact. energy: 0.273 local terms energy: -81.483416 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -16.050 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -115.057316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.057316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.057316 (E_RNA) where: Base-Base interactions energy: -49.055 where: short stacking energy: -39.370 Base-Backbone interact. energy: -0.277 local terms energy: -65.724998 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: -4.625 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -100.193989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.193989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.193989 (E_RNA) where: Base-Base interactions energy: -27.987 where: short stacking energy: -27.987 Base-Backbone interact. energy: 0.716 local terms energy: -72.923266 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -9.842 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -352.412815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.412815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.412815 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -92.652 Base-Backbone interact. energy: -1.386 local terms energy: -115.111552 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -358.527253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.527253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.527253 (E_RNA) where: Base-Base interactions energy: -243.564 where: short stacking energy: -108.820 Base-Backbone interact. energy: -1.116 local terms energy: -113.847188 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -348.181923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.181923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.181923 (E_RNA) where: Base-Base interactions energy: -238.772 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.170 local terms energy: -109.239850 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -34.445 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: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -338.036758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.036758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036758 (E_RNA) where: Base-Base interactions energy: -234.100 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.001 local terms energy: -103.935958 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -33.376 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -257.322196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.322196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.322196 (E_RNA) where: Base-Base interactions energy: -159.798 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.161 local terms energy: -97.363039 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -259.350559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.350559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350559 (E_RNA) where: Base-Base interactions energy: -173.448 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.084 local terms energy: -85.818480 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -241.353557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.353557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.353557 (E_RNA) where: Base-Base interactions energy: -164.746 where: short stacking energy: -78.068 Base-Backbone interact. energy: -0.290 local terms energy: -76.317028 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -19.585 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -114.618377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.618377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.618377 (E_RNA) where: Base-Base interactions energy: -44.531 where: short stacking energy: -36.415 Base-Backbone interact. energy: -0.672 local terms energy: -69.414953 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -107.242454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.242454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.242454 (E_RNA) where: Base-Base interactions energy: -39.461 where: short stacking energy: -28.227 Base-Backbone interact. energy: -0.652 local terms energy: -67.128684 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: 2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -107.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.604836 (E_RNA) where: Base-Base interactions energy: -39.411 where: short stacking energy: -39.411 Base-Backbone interact. energy: -0.139 local terms energy: -68.055122 where: bonds (distance) C4'-P energy: -8.185 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -15.607 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: 401 Temperature: 0.900000 Total energy: -367.258556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.258556 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -117.138 Base-Backbone interact. energy: -0.217 local terms energy: -118.391153 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -346.651702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.651702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.651702 (E_RNA) where: Base-Base interactions energy: -232.940 where: short stacking energy: -105.654 Base-Backbone interact. energy: -0.216 local terms energy: -113.495228 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -344.300794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.300794 (E_RNA) where: Base-Base interactions energy: -229.308 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.997 local terms energy: -113.995438 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -342.242245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.242245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.242245 (E_RNA) where: Base-Base interactions energy: -233.392 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.872 local terms energy: -107.977891 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -255.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.738982 (E_RNA) where: Base-Base interactions energy: -156.575 where: short stacking energy: -76.460 Base-Backbone interact. energy: -1.334 local terms energy: -97.830246 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -22.663 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -248.835466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.835466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.835466 (E_RNA) where: Base-Base interactions energy: -158.315 where: short stacking energy: -81.072 Base-Backbone interact. energy: -0.500 local terms energy: -90.020024 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -256.450126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.450126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.450126 (E_RNA) where: Base-Base interactions energy: -168.268 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.015 local terms energy: -88.167130 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -112.530842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.530842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.530842 (E_RNA) where: Base-Base interactions energy: -45.151 where: short stacking energy: -45.151 Base-Backbone interact. energy: -0.211 local terms energy: -67.169039 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -123.912605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.912605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.912605 (E_RNA) where: Base-Base interactions energy: -56.900 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.159 local terms energy: -66.854140 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -113.921808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.921808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.921808 (E_RNA) where: Base-Base interactions energy: -37.801 where: short stacking energy: -37.678 Base-Backbone interact. energy: -0.101 local terms energy: -76.019639 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -353.905519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.905519 (E_RNA) where: Base-Base interactions energy: -238.089 where: short stacking energy: -108.982 Base-Backbone interact. energy: -0.787 local terms energy: -115.030119 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -349.353165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.353165 (E_RNA) where: Base-Base interactions energy: -235.014 where: short stacking energy: -103.914 Base-Backbone interact. energy: 2.954 local terms energy: -117.293721 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -355.701870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.701870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.701870 (E_RNA) where: Base-Base interactions energy: -243.231 where: short stacking energy: -105.736 Base-Backbone interact. energy: -0.814 local terms energy: -111.657089 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -31.009 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -331.889091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.889091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.889091 (E_RNA) where: Base-Base interactions energy: -227.241 where: short stacking energy: -107.240 Base-Backbone interact. energy: -0.678 local terms energy: -103.969713 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -30.439 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -251.732830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.732830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.732830 (E_RNA) where: Base-Base interactions energy: -165.642 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.171 local terms energy: -85.920027 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -253.015554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.015554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.015554 (E_RNA) where: Base-Base interactions energy: -165.652 where: short stacking energy: -83.120 Base-Backbone interact. energy: -0.363 local terms energy: -87.000924 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -244.920950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.920950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.920950 (E_RNA) where: Base-Base interactions energy: -156.423 where: short stacking energy: -74.259 Base-Backbone interact. energy: -0.137 local terms energy: -88.361167 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -124.018017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.018017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.018017 (E_RNA) where: Base-Base interactions energy: -58.529 where: short stacking energy: -50.778 Base-Backbone interact. energy: -0.783 local terms energy: -64.706201 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -103.531330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.531330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.531330 (E_RNA) where: Base-Base interactions energy: -34.794 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.106 local terms energy: -68.631115 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -9.818 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -101.633710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.633710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.633710 (E_RNA) where: Base-Base interactions energy: -35.995 where: short stacking energy: -33.100 Base-Backbone interact. energy: -0.413 local terms energy: -65.225419 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -352.241169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.241169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.241169 (E_RNA) where: Base-Base interactions energy: -240.567 where: short stacking energy: -115.167 Base-Backbone interact. energy: -2.328 local terms energy: -109.346120 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -358.996154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.996154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.996154 (E_RNA) where: Base-Base interactions energy: -242.854 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.202 local terms energy: -115.939400 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -346.683532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.683532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.683532 (E_RNA) where: Base-Base interactions energy: -230.913 where: short stacking energy: -110.684 Base-Backbone interact. energy: -0.595 local terms energy: -115.175755 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -33.249 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -340.360352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.360352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.360352 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -111.528 Base-Backbone interact. energy: 0.525 local terms energy: -109.751562 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -34.579 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -263.871352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.871352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.871352 (E_RNA) where: Base-Base interactions energy: -169.218 where: short stacking energy: -91.320 Base-Backbone interact. energy: 2.069 local terms energy: -96.722165 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -246.619016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.619016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.619016 (E_RNA) where: Base-Base interactions energy: -154.549 where: short stacking energy: -78.838 Base-Backbone interact. energy: -0.291 local terms energy: -91.779061 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -18.349 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -247.461928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.461928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.461928 (E_RNA) where: Base-Base interactions energy: -163.095 where: short stacking energy: -81.639 Base-Backbone interact. energy: -0.008 local terms energy: -84.359012 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -125.627418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.627418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.627418 (E_RNA) where: Base-Base interactions energy: -57.266 where: short stacking energy: -45.614 Base-Backbone interact. energy: -0.209 local terms energy: -68.152981 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -115.829823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.829823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.829823 (E_RNA) where: Base-Base interactions energy: -57.926 where: short stacking energy: -35.121 Base-Backbone interact. energy: -0.884 local terms energy: -57.020353 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -3.443 tors. eta vs tors. theta energy: 4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -106.066744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.066744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.066744 (E_RNA) where: Base-Base interactions energy: -41.865 where: short stacking energy: -40.768 Base-Backbone interact. energy: -0.027 local terms energy: -64.175058 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -359.246251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.246251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.246251 (E_RNA) where: Base-Base interactions energy: -239.131 where: short stacking energy: -105.233 Base-Backbone interact. energy: -0.241 local terms energy: -119.874057 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.005 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -343.843408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.843408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.843408 (E_RNA) where: Base-Base interactions energy: -234.431 where: short stacking energy: -98.006 Base-Backbone interact. energy: -0.284 local terms energy: -109.128625 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -344.537556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.537556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.537556 (E_RNA) where: Base-Base interactions energy: -238.138 where: short stacking energy: -109.896 Base-Backbone interact. energy: -1.095 local terms energy: -105.303719 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -333.111319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.111319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.111319 (E_RNA) where: Base-Base interactions energy: -229.627 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.963 local terms energy: -102.521130 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -26.561 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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -279.017378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.017378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.017378 (E_RNA) where: Base-Base interactions energy: -177.515 where: short stacking energy: -91.546 Base-Backbone interact. energy: -0.085 local terms energy: -101.417884 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -298.973091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.973091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.973091 (E_RNA) where: Base-Base interactions energy: -205.454 where: short stacking energy: -90.023 Base-Backbone interact. energy: 0.674 local terms energy: -94.193680 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -23.220 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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -253.013910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.013910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.013910 (E_RNA) where: Base-Base interactions energy: -166.892 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.225 local terms energy: -85.896902 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -149.878929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.878929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.878929 (E_RNA) where: Base-Base interactions energy: -79.963 where: short stacking energy: -40.773 Base-Backbone interact. energy: -0.291 local terms energy: -69.624979 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -107.525905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525905 (E_RNA) where: Base-Base interactions energy: -49.111 where: short stacking energy: -42.271 Base-Backbone interact. energy: -0.448 local terms energy: -57.966768 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -7.663 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -106.445851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.445851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.445851 (E_RNA) where: Base-Base interactions energy: -42.231 where: short stacking energy: -38.754 Base-Backbone interact. energy: 3.479 local terms energy: -67.694112 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -5.520 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: 405 Temperature: 0.900000 Total energy: -357.942351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.942351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.942351 (E_RNA) where: Base-Base interactions energy: -241.382 where: short stacking energy: -108.302 Base-Backbone interact. energy: -1.120 local terms energy: -115.440546 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -348.575148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.575148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.575148 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -108.821 Base-Backbone interact. energy: -2.139 local terms energy: -110.239263 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -344.237436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.237436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.237436 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.195 local terms energy: -111.689931 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -341.897711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.897711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.897711 (E_RNA) where: Base-Base interactions energy: -233.012 where: short stacking energy: -104.607 Base-Backbone interact. energy: -0.988 local terms energy: -107.897669 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.556 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -263.579070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.579070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.579070 (E_RNA) where: Base-Base interactions energy: -169.294 where: short stacking energy: -75.534 Base-Backbone interact. energy: 0.153 local terms energy: -94.437520 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -303.446283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.446283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.446283 (E_RNA) where: Base-Base interactions energy: -202.327 where: short stacking energy: -91.359 Base-Backbone interact. energy: 1.224 local terms energy: -102.343119 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -241.948425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.948425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.948425 (E_RNA) where: Base-Base interactions energy: -163.907 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.144 local terms energy: -77.896847 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -20.853 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -132.252783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.252783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.252783 (E_RNA) where: Base-Base interactions energy: -62.815 where: short stacking energy: -48.009 Base-Backbone interact. energy: 0.018 local terms energy: -69.456286 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -1.324 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -109.677857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.677857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.677857 (E_RNA) where: Base-Base interactions energy: -35.339 where: short stacking energy: -35.339 Base-Backbone interact. energy: -0.691 local terms energy: -73.647997 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -108.948034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.948034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.948034 (E_RNA) where: Base-Base interactions energy: -42.959 where: short stacking energy: -22.031 Base-Backbone interact. energy: -1.536 local terms energy: -64.452394 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: 2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -359.145887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.145887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.145887 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -109.817 Base-Backbone interact. energy: -0.824 local terms energy: -117.087627 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -34.760 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -353.437779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.437779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.437779 (E_RNA) where: Base-Base interactions energy: -235.316 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.819 local terms energy: -117.303634 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -34.203 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -356.019135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.019135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.019135 (E_RNA) where: Base-Base interactions energy: -245.378 where: short stacking energy: -109.877 Base-Backbone interact. energy: -0.850 local terms energy: -109.791227 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -32.784 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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -341.295880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.295880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.295880 (E_RNA) where: Base-Base interactions energy: -232.932 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.635 local terms energy: -107.729152 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -33.511 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -292.157907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.157907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.157907 (E_RNA) where: Base-Base interactions energy: -196.483 where: short stacking energy: -85.309 Base-Backbone interact. energy: -0.711 local terms energy: -94.963662 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -263.205722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.205722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.205722 (E_RNA) where: Base-Base interactions energy: -173.710 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.801 local terms energy: -88.694613 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -18.286 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -223.530261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530261 (E_RNA) where: Base-Base interactions energy: -139.071 where: short stacking energy: -62.001 Base-Backbone interact. energy: -0.276 local terms energy: -84.183641 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -151.215208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.215208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.215208 (E_RNA) where: Base-Base interactions energy: -79.098 where: short stacking energy: -42.168 Base-Backbone interact. energy: -0.748 local terms energy: -71.369416 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -107.259387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.259387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.259387 (E_RNA) where: Base-Base interactions energy: -48.085 where: short stacking energy: -27.546 Base-Backbone interact. energy: 3.443 local terms energy: -62.616846 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -14.526 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -101.291201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.291201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.291201 (E_RNA) where: Base-Base interactions energy: -32.890 where: short stacking energy: -32.890 Base-Backbone interact. energy: -0.383 local terms energy: -68.018239 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -3.503 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -362.270658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.270658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.270658 (E_RNA) where: Base-Base interactions energy: -240.570 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.320 local terms energy: -121.381155 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -35.751 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -347.125884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.125884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.125884 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.841 local terms energy: -116.234169 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -338.763180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.763180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.763180 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -106.080 Base-Backbone interact. energy: -0.001 local terms energy: -107.132741 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -338.267930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.267930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.267930 (E_RNA) where: Base-Base interactions energy: -227.392 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.122 local terms energy: -110.754747 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -307.807147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.807147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.807147 (E_RNA) where: Base-Base interactions energy: -211.761 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.711 local terms energy: -95.334977 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -264.410987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.410987 (E_RNA) where: Base-Base interactions energy: -181.692 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.376 local terms energy: -82.343025 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -231.660536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.660536 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -69.861 Base-Backbone interact. energy: -0.369 local terms energy: -86.587425 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -123.014731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.014731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.014731 (E_RNA) where: Base-Base interactions energy: -54.485 where: short stacking energy: -35.698 Base-Backbone interact. energy: -0.872 local terms energy: -67.657568 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -7.607 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -113.887702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.887702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.887702 (E_RNA) where: Base-Base interactions energy: -36.977 where: short stacking energy: -34.797 Base-Backbone interact. energy: -0.050 local terms energy: -76.860423 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -106.561626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.561626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.561626 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.191 local terms energy: -68.444189 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: 0.437 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -354.630295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.630295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.630295 (E_RNA) where: Base-Base interactions energy: -238.590 where: short stacking energy: -119.465 Base-Backbone interact. energy: -0.653 local terms energy: -115.387782 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -360.877775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.877775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.877775 (E_RNA) where: Base-Base interactions energy: -246.161 where: short stacking energy: -113.169 Base-Backbone interact. energy: -1.295 local terms energy: -113.421610 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -348.933632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.933632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.933632 (E_RNA) where: Base-Base interactions energy: -237.613 where: short stacking energy: -105.995 Base-Backbone interact. energy: -1.102 local terms energy: -110.219445 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -345.642560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.642560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.642560 (E_RNA) where: Base-Base interactions energy: -234.102 where: short stacking energy: -108.946 Base-Backbone interact. energy: -0.105 local terms energy: -111.435432 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -35.053 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -304.053687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.053687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.053687 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.366 local terms energy: -95.817168 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -255.829857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.829857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.829857 (E_RNA) where: Base-Base interactions energy: -167.656 where: short stacking energy: -73.718 Base-Backbone interact. energy: 0.126 local terms energy: -88.299861 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -213.364666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.364666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.364666 (E_RNA) where: Base-Base interactions energy: -126.644 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.117 local terms energy: -86.603355 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -117.920563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.920563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.920563 (E_RNA) where: Base-Base interactions energy: -42.755 where: short stacking energy: -39.733 Base-Backbone interact. energy: -1.159 local terms energy: -74.006219 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -14.638 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -109.580109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.580109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.580109 (E_RNA) where: Base-Base interactions energy: -51.155 where: short stacking energy: -41.532 Base-Backbone interact. energy: 0.969 local terms energy: -59.394070 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -111.362710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.362710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.362710 (E_RNA) where: Base-Base interactions energy: -46.301 where: short stacking energy: -37.114 Base-Backbone interact. energy: 0.301 local terms energy: -65.362148 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -356.547413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.547413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.547413 (E_RNA) where: Base-Base interactions energy: -242.470 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.731 local terms energy: -113.345913 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -34.158 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -352.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.313397 (E_RNA) where: Base-Base interactions energy: -246.433 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.610 local terms energy: -105.270362 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -344.075894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.075894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.075894 (E_RNA) where: Base-Base interactions energy: -230.457 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.975 local terms energy: -112.644150 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.400 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: 409 Temperature: 1.050000 Total energy: -305.968584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.968584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.968584 (E_RNA) where: Base-Base interactions energy: -211.144 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.431 local terms energy: -94.393389 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -332.433772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.433772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.433772 (E_RNA) where: Base-Base interactions energy: -224.129 where: short stacking energy: -100.346 Base-Backbone interact. energy: -0.002 local terms energy: -108.302996 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -218.993530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.993530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.993530 (E_RNA) where: Base-Base interactions energy: -132.460 where: short stacking energy: -61.940 Base-Backbone interact. energy: -0.272 local terms energy: -86.260892 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -15.985 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -238.337945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.337945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.337945 (E_RNA) where: Base-Base interactions energy: -155.419 where: short stacking energy: -76.831 Base-Backbone interact. energy: -1.230 local terms energy: -81.688452 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -122.205362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.205362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.205362 (E_RNA) where: Base-Base interactions energy: -50.056 where: short stacking energy: -32.210 Base-Backbone interact. energy: -1.193 local terms energy: -70.956164 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -132.523925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.523925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.523925 (E_RNA) where: Base-Base interactions energy: -46.671 where: short stacking energy: -46.671 Base-Backbone interact. energy: -0.071 local terms energy: -85.781491 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -103.177912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.177912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.177912 (E_RNA) where: Base-Base interactions energy: -35.359 where: short stacking energy: -28.014 Base-Backbone interact. energy: 1.424 local terms energy: -69.243415 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -357.356985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.356985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.356985 (E_RNA) where: Base-Base interactions energy: -248.043 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.738 local terms energy: -108.575486 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -357.769756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.769756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.769756 (E_RNA) where: Base-Base interactions energy: -246.986 where: short stacking energy: -112.363 Base-Backbone interact. energy: -0.680 local terms energy: -110.104301 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -340.778310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.778310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.778310 (E_RNA) where: Base-Base interactions energy: -233.106 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.079 local terms energy: -107.593687 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -33.894 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -300.477169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.477169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.477169 (E_RNA) where: Base-Base interactions energy: -210.689 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.091 local terms energy: -89.697786 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -13.494 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -339.236326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.236326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.236326 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.512 local terms energy: -104.203627 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -245.108910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.108910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.108910 (E_RNA) where: Base-Base interactions energy: -151.130 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.194 local terms energy: -93.784589 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -252.601953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.601953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.601953 (E_RNA) where: Base-Base interactions energy: -159.773 where: short stacking energy: -79.492 Base-Backbone interact. energy: -0.289 local terms energy: -92.540038 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -115.787781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.787781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.787781 (E_RNA) where: Base-Base interactions energy: -52.198 where: short stacking energy: -37.891 Base-Backbone interact. energy: -0.244 local terms energy: -63.345171 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: 3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -118.729757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.729757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.729757 (E_RNA) where: Base-Base interactions energy: -54.170 where: short stacking energy: -23.378 Base-Backbone interact. energy: -0.827 local terms energy: -63.733106 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -100.936085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.936085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.936085 (E_RNA) where: Base-Base interactions energy: -32.288 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.380 local terms energy: -68.267282 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -352.426098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.426098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.426098 (E_RNA) where: Base-Base interactions energy: -254.184 where: short stacking energy: -96.247 Base-Backbone interact. energy: -0.813 local terms energy: -97.429418 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -346.505939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.505939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.505939 (E_RNA) where: Base-Base interactions energy: -233.681 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.242 local terms energy: -112.582818 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -333.117199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.117199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.117199 (E_RNA) where: Base-Base interactions energy: -224.064 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.637 local terms energy: -108.416326 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -324.616954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.616954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.616954 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.002 local terms energy: -100.689324 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -292.746197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.746197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.746197 (E_RNA) where: Base-Base interactions energy: -203.408 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.957 local terms energy: -88.380991 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -248.236602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.236602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.236602 (E_RNA) where: Base-Base interactions energy: -166.959 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.136 local terms energy: -81.141153 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -15.282 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -241.896384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.896384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.896384 (E_RNA) where: Base-Base interactions energy: -154.172 where: short stacking energy: -74.458 Base-Backbone interact. energy: -0.301 local terms energy: -87.423528 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -115.100171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.100171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.100171 (E_RNA) where: Base-Base interactions energy: -43.590 where: short stacking energy: -28.319 Base-Backbone interact. energy: -0.713 local terms energy: -70.796716 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -134.699055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.699055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.699055 (E_RNA) where: Base-Base interactions energy: -72.700 where: short stacking energy: -47.958 Base-Backbone interact. energy: -1.252 local terms energy: -60.746959 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -117.617664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.617664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.617664 (E_RNA) where: Base-Base interactions energy: -46.898 where: short stacking energy: -46.898 Base-Backbone interact. energy: -0.008 local terms energy: -70.710949 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -350.637717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.637717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.637717 (E_RNA) where: Base-Base interactions energy: -235.366 where: short stacking energy: -113.127 Base-Backbone interact. energy: -1.822 local terms energy: -113.449602 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -350.703797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.703797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.703797 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.443 local terms energy: -105.461884 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -335.034115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.034115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.034115 (E_RNA) where: Base-Base interactions energy: -223.253 where: short stacking energy: -99.985 Base-Backbone interact. energy: -0.305 local terms energy: -111.476113 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -333.936517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.936517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.936517 (E_RNA) where: Base-Base interactions energy: -232.295 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.721 local terms energy: -100.919799 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -29.889 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -266.933960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.933960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.933960 (E_RNA) where: Base-Base interactions energy: -170.757 where: short stacking energy: -92.540 Base-Backbone interact. energy: 0.297 local terms energy: -96.474401 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -24.093 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -295.658845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.658845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.658845 (E_RNA) where: Base-Base interactions energy: -198.997 where: short stacking energy: -86.343 Base-Backbone interact. energy: -0.900 local terms energy: -95.761457 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -25.961 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -249.883344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.883344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.883344 (E_RNA) where: Base-Base interactions energy: -159.503 where: short stacking energy: -84.448 Base-Backbone interact. energy: -0.690 local terms energy: -89.690419 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -124.741366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.741366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.741366 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -45.290 Base-Backbone interact. energy: -0.162 local terms energy: -79.289466 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -107.858920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.858920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.858920 (E_RNA) where: Base-Base interactions energy: -38.656 where: short stacking energy: -36.227 Base-Backbone interact. energy: -0.041 local terms energy: -69.162034 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -134.938902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.938902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.938902 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -43.451 Base-Backbone interact. energy: 0.556 local terms energy: -68.788971 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -351.711739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.711739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.711739 (E_RNA) where: Base-Base interactions energy: -239.309 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.991 local terms energy: -111.411187 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -27.542 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -349.283794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.283794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.283794 (E_RNA) where: Base-Base interactions energy: -245.757 where: short stacking energy: -104.259 Base-Backbone interact. energy: 1.041 local terms energy: -104.567784 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -347.336586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.336586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.336586 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -103.067 Base-Backbone interact. energy: -1.440 local terms energy: -113.458323 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -337.416594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.416594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.416594 (E_RNA) where: Base-Base interactions energy: -229.509 where: short stacking energy: -103.664 Base-Backbone interact. energy: -0.216 local terms energy: -107.691635 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -268.152303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.152303 (E_RNA) where: Base-Base interactions energy: -168.318 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.046 local terms energy: -99.788490 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -308.401636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.401636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.401636 (E_RNA) where: Base-Base interactions energy: -217.596 where: short stacking energy: -90.754 Base-Backbone interact. energy: -1.693 local terms energy: -89.112442 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -20.282 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -249.180137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.180137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.180137 (E_RNA) where: Base-Base interactions energy: -162.432 where: short stacking energy: -74.087 Base-Backbone interact. energy: 1.930 local terms energy: -88.678206 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -131.554258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.554258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.554258 (E_RNA) where: Base-Base interactions energy: -61.510 where: short stacking energy: -56.401 Base-Backbone interact. energy: 0.672 local terms energy: -70.716427 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -107.646063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.646063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.646063 (E_RNA) where: Base-Base interactions energy: -48.149 where: short stacking energy: -35.434 Base-Backbone interact. energy: -1.588 local terms energy: -57.909203 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: 0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -111.385222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.385222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.385222 (E_RNA) where: Base-Base interactions energy: -41.324 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.233 local terms energy: -69.828103 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -9.818 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -355.223792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.223792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223792 (E_RNA) where: Base-Base interactions energy: -236.102 where: short stacking energy: -105.491 Base-Backbone interact. energy: -1.090 local terms energy: -118.032676 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -355.006826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.006826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.006826 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.108 local terms energy: -105.426621 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -340.370798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.370798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.370798 (E_RNA) where: Base-Base interactions energy: -234.191 where: short stacking energy: -103.528 Base-Backbone interact. energy: -0.994 local terms energy: -105.186378 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -337.889046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.889046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.889046 (E_RNA) where: Base-Base interactions energy: -229.147 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.197 local terms energy: -108.545073 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -300.076439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.076439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.076439 (E_RNA) where: Base-Base interactions energy: -212.794 where: short stacking energy: -91.565 Base-Backbone interact. energy: 0.436 local terms energy: -87.719081 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -12.320 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -298.587278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.587278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.587278 (E_RNA) where: Base-Base interactions energy: -195.193 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.036 local terms energy: -103.358884 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -238.845149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.845149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.845149 (E_RNA) where: Base-Base interactions energy: -152.639 where: short stacking energy: -74.909 Base-Backbone interact. energy: -1.029 local terms energy: -85.176652 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -19.702 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -125.912098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.912098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.912098 (E_RNA) where: Base-Base interactions energy: -55.567 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.170 local terms energy: -70.174280 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -108.133545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.133545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.133545 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -28.110 Base-Backbone interact. energy: 0.302 local terms energy: -67.394807 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -137.475938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.475938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.475938 (E_RNA) where: Base-Base interactions energy: -69.598 where: short stacking energy: -46.596 Base-Backbone interact. energy: -0.659 local terms energy: -67.219439 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -8.442 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -357.410723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.410723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.410723 (E_RNA) where: Base-Base interactions energy: -235.946 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.589 local terms energy: -120.875592 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -363.834715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.834715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.834715 (E_RNA) where: Base-Base interactions energy: -250.333 where: short stacking energy: -90.412 Base-Backbone interact. energy: -1.832 local terms energy: -111.669235 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -338.955619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.955619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.955619 (E_RNA) where: Base-Base interactions energy: -237.579 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.056 local terms energy: -101.320624 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -332.088494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.088494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.088494 (E_RNA) where: Base-Base interactions energy: -222.944 where: short stacking energy: -107.199 Base-Backbone interact. energy: -0.981 local terms energy: -108.163929 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -31.239 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: 415 Temperature: 1.100000 Total energy: -303.080177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.080177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.080177 (E_RNA) where: Base-Base interactions energy: -208.982 where: short stacking energy: -82.302 Base-Backbone interact. energy: 0.263 local terms energy: -94.360954 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -296.853183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.853183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.853183 (E_RNA) where: Base-Base interactions energy: -206.178 where: short stacking energy: -91.140 Base-Backbone interact. energy: -1.651 local terms energy: -89.024573 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -23.858 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -224.815765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.815765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.815765 (E_RNA) where: Base-Base interactions energy: -141.815 where: short stacking energy: -70.917 Base-Backbone interact. energy: -0.432 local terms energy: -82.568712 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -130.617847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.617847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.617847 (E_RNA) where: Base-Base interactions energy: -53.306 where: short stacking energy: -53.203 Base-Backbone interact. energy: -0.589 local terms energy: -76.722687 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -120.091200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.091200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.091200 (E_RNA) where: Base-Base interactions energy: -50.036 where: short stacking energy: -28.539 Base-Backbone interact. energy: -0.709 local terms energy: -69.346558 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -138.029805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.029805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.029805 (E_RNA) where: Base-Base interactions energy: -72.788 where: short stacking energy: -41.389 Base-Backbone interact. energy: -1.126 local terms energy: -64.115922 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -360.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.901872 (E_RNA) where: Base-Base interactions energy: -252.605 where: short stacking energy: -97.995 Base-Backbone interact. energy: -0.748 local terms energy: -107.549562 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -351.395322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.395322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.395322 (E_RNA) where: Base-Base interactions energy: -236.225 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.445 local terms energy: -114.725675 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -349.259557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.259557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.259557 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.039 local terms energy: -114.832884 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -341.412156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.412156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.412156 (E_RNA) where: Base-Base interactions energy: -230.467 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.407 local terms energy: -110.538882 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -34.158 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -299.639365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.639365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.639365 (E_RNA) where: Base-Base interactions energy: -198.624 where: short stacking energy: -86.720 Base-Backbone interact. energy: -1.058 local terms energy: -99.957372 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -278.075174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.075174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.075174 (E_RNA) where: Base-Base interactions energy: -194.420 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.018 local terms energy: -83.637413 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -135.554192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.554192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.554192 (E_RNA) where: Base-Base interactions energy: -59.528 where: short stacking energy: -47.911 Base-Backbone interact. energy: 0.308 local terms energy: -76.334761 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -216.639870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.639870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.639870 (E_RNA) where: Base-Base interactions energy: -136.765 where: short stacking energy: -71.407 Base-Backbone interact. energy: -0.165 local terms energy: -79.710214 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -101.850470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.850470 (E_RNA) where: Base-Base interactions energy: -46.077 where: short stacking energy: -40.337 Base-Backbone interact. energy: 0.920 local terms energy: -56.692719 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -0.380 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -107.919277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.919277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.919277 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.687 local terms energy: -62.537781 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -356.927307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.927307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.927307 (E_RNA) where: Base-Base interactions energy: -250.603 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.993 local terms energy: -105.331911 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -24.158 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -354.745569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.745569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.745569 (E_RNA) where: Base-Base interactions energy: -238.625 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.840 local terms energy: -115.280167 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -346.635817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.635817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.635817 (E_RNA) where: Base-Base interactions energy: -237.291 where: short stacking energy: -102.964 Base-Backbone interact. energy: -0.118 local terms energy: -109.226327 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -316.969986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.969986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.969986 (E_RNA) where: Base-Base interactions energy: -216.703 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.231 local terms energy: -100.036261 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -335.431413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.431413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.431413 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -100.334 Base-Backbone interact. energy: -1.094 local terms energy: -94.857361 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -269.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.440826 (E_RNA) where: Base-Base interactions energy: -180.340 where: short stacking energy: -76.225 Base-Backbone interact. energy: 2.464 local terms energy: -91.565050 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -14.235 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: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -122.669813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.669813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.669813 (E_RNA) where: Base-Base interactions energy: -45.080 where: short stacking energy: -45.080 Base-Backbone interact. energy: -0.115 local terms energy: -77.474689 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -11.100 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -240.015417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.015417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.015417 (E_RNA) where: Base-Base interactions energy: -140.385 where: short stacking energy: -70.800 Base-Backbone interact. energy: 0.303 local terms energy: -99.933022 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -111.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.003445 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -37.718 Base-Backbone interact. energy: 2.185 local terms energy: -70.320508 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -6.755 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -122.502734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.502734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.502734 (E_RNA) where: Base-Base interactions energy: -49.394 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.156 local terms energy: -72.952469 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -4.963 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -353.456145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.456145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.456145 (E_RNA) where: Base-Base interactions energy: -232.458 where: short stacking energy: -106.949 Base-Backbone interact. energy: -2.209 local terms energy: -118.789303 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -33.246 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -357.557987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.557987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.557987 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.345 local terms energy: -107.847400 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -341.434798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.434798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.434798 (E_RNA) where: Base-Base interactions energy: -229.710 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.789 local terms energy: -110.935984 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -321.279845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.279845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.279845 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.003 local terms energy: -104.130444 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -332.461017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.461017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.461017 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.274 local terms energy: -106.519666 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -276.293538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.293538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.293538 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -76.752 Base-Backbone interact. energy: 1.059 local terms energy: -85.419530 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -244.123741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.123741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.123741 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -83.466 Base-Backbone interact. energy: -1.870 local terms energy: -83.780626 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -121.961652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.961652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.961652 (E_RNA) where: Base-Base interactions energy: -40.691 where: short stacking energy: -40.072 Base-Backbone interact. energy: -0.190 local terms energy: -81.080321 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -124.870980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.870980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.870980 (E_RNA) where: Base-Base interactions energy: -55.787 where: short stacking energy: -42.446 Base-Backbone interact. energy: 0.964 local terms energy: -70.048346 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -102.492514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.492514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.492514 (E_RNA) where: Base-Base interactions energy: -38.939 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.213 local terms energy: -63.340611 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -358.041438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.041438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.041438 (E_RNA) where: Base-Base interactions energy: -243.253 where: short stacking energy: -109.480 Base-Backbone interact. energy: -0.606 local terms energy: -114.182257 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -32.760 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -354.998655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.998655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.998655 (E_RNA) where: Base-Base interactions energy: -246.870 where: short stacking energy: -98.594 Base-Backbone interact. energy: -1.062 local terms energy: -107.066957 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -337.354187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354187 (E_RNA) where: Base-Base interactions energy: -230.873 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.348 local terms energy: -106.132556 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -303.980450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.980450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.980450 (E_RNA) where: Base-Base interactions energy: -202.249 where: short stacking energy: -85.704 Base-Backbone interact. energy: -0.305 local terms energy: -101.426669 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -24.970 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: 419 Temperature: 1.100000 Total energy: -333.774917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.774917 (E_RNA) where: Base-Base interactions energy: -231.902 where: short stacking energy: -110.895 Base-Backbone interact. energy: -0.046 local terms energy: -101.827154 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -27.920 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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -279.373444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.373444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.373444 (E_RNA) where: Base-Base interactions energy: -189.260 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.284 local terms energy: -89.829152 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -248.328114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.328114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.328114 (E_RNA) where: Base-Base interactions energy: -148.827 where: short stacking energy: -78.092 Base-Backbone interact. energy: -0.004 local terms energy: -99.496515 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -114.673298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.673298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.673298 (E_RNA) where: Base-Base interactions energy: -56.623 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.752 local terms energy: -57.298547 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: 8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -163.374558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.374558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.374558 (E_RNA) where: Base-Base interactions energy: -94.835 where: short stacking energy: -60.933 Base-Backbone interact. energy: 0.782 local terms energy: -69.320865 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -117.703925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.703925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.703925 (E_RNA) where: Base-Base interactions energy: -57.762 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.222 local terms energy: -59.719694 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: 1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -351.177843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.177843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.177843 (E_RNA) where: Base-Base interactions energy: -239.734 where: short stacking energy: -97.679 Base-Backbone interact. energy: -1.139 local terms energy: -110.304442 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -353.187375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.187375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.187375 (E_RNA) where: Base-Base interactions energy: -238.584 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.220 local terms energy: -114.383679 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -342.079023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.079023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.079023 (E_RNA) where: Base-Base interactions energy: -231.187 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.409 local terms energy: -110.482355 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -313.633558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.633558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.633558 (E_RNA) where: Base-Base interactions energy: -218.927 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.772 local terms energy: -93.934531 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -320.759956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.759956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.759956 (E_RNA) where: Base-Base interactions energy: -218.059 where: short stacking energy: -95.899 Base-Backbone interact. energy: -1.058 local terms energy: -101.643467 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -31.400 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -292.267720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.267720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.267720 (E_RNA) where: Base-Base interactions energy: -199.909 where: short stacking energy: -85.184 Base-Backbone interact. energy: 0.110 local terms energy: -92.468423 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -231.627461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.627461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.627461 (E_RNA) where: Base-Base interactions energy: -143.178 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.060 local terms energy: -88.389562 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -124.686127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.686127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.686127 (E_RNA) where: Base-Base interactions energy: -63.750 where: short stacking energy: -38.062 Base-Backbone interact. energy: -0.038 local terms energy: -60.898178 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -3.914 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -109.269485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.269485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.269485 (E_RNA) where: Base-Base interactions energy: -51.577 where: short stacking energy: -50.301 Base-Backbone interact. energy: -0.533 local terms energy: -57.160164 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -143.710978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.710978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.710978 (E_RNA) where: Base-Base interactions energy: -70.893 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.185 local terms energy: -72.632871 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -7.164 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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -357.491964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.491964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.491964 (E_RNA) where: Base-Base interactions energy: -248.083 where: short stacking energy: -106.779 Base-Backbone interact. energy: 1.126 local terms energy: -110.534651 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -348.824940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.824940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.824940 (E_RNA) where: Base-Base interactions energy: -236.571 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.940 local terms energy: -111.313575 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -32.058 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -357.713486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.713486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.713486 (E_RNA) where: Base-Base interactions energy: -241.344 where: short stacking energy: -112.815 Base-Backbone interact. energy: -1.480 local terms energy: -114.889638 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -32.657 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -342.491467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.491467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.491467 (E_RNA) where: Base-Base interactions energy: -230.233 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.004 local terms energy: -112.254445 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -305.346054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.346054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.346054 (E_RNA) where: Base-Base interactions energy: -205.164 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.153 local terms energy: -100.028343 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -295.670954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.670954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.670954 (E_RNA) where: Base-Base interactions energy: -205.259 where: short stacking energy: -96.563 Base-Backbone interact. energy: -0.470 local terms energy: -89.942169 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -246.070913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.070913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.070913 (E_RNA) where: Base-Base interactions energy: -160.925 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.736 local terms energy: -84.410379 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -137.786849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.786849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.786849 (E_RNA) where: Base-Base interactions energy: -68.000 where: short stacking energy: -43.943 Base-Backbone interact. energy: -0.158 local terms energy: -69.628482 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -8.966 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -111.314507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.314507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.314507 (E_RNA) where: Base-Base interactions energy: -45.001 where: short stacking energy: -42.447 Base-Backbone interact. energy: -0.510 local terms energy: -65.803284 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -112.287749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.287749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.287749 (E_RNA) where: Base-Base interactions energy: -52.056 where: short stacking energy: -31.278 Base-Backbone interact. energy: -1.278 local terms energy: -58.953380 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -1.133 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -347.918031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.918031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.918031 (E_RNA) where: Base-Base interactions energy: -239.144 where: short stacking energy: -101.633 Base-Backbone interact. energy: -2.204 local terms energy: -106.570585 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -355.845377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.845377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.845377 (E_RNA) where: Base-Base interactions energy: -242.075 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.024 local terms energy: -113.746842 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -352.391128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.391128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.391128 (E_RNA) where: Base-Base interactions energy: -238.177 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.008 local terms energy: -114.206700 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -342.665515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.665515 (E_RNA) where: Base-Base interactions energy: -230.872 where: short stacking energy: -103.209 Base-Backbone interact. energy: -1.218 local terms energy: -110.575657 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -301.280118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.280118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.280118 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -88.913 Base-Backbone interact. energy: 4.087 local terms energy: -97.845836 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -14.090 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -301.519101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.519101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.519101 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -89.997 Base-Backbone interact. energy: -0.006 local terms energy: -95.077140 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -233.935122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.935122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.935122 (E_RNA) where: Base-Base interactions energy: -141.328 where: short stacking energy: -75.863 Base-Backbone interact. energy: 2.970 local terms energy: -95.576850 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -124.937195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.937195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.937195 (E_RNA) where: Base-Base interactions energy: -59.316 where: short stacking energy: -57.983 Base-Backbone interact. energy: 0.239 local terms energy: -65.860650 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -125.175719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.175719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.175719 (E_RNA) where: Base-Base interactions energy: -52.558 where: short stacking energy: -49.223 Base-Backbone interact. energy: -0.027 local terms energy: -72.591163 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -106.941253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.941253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.941253 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -48.325 Base-Backbone interact. energy: -0.187 local terms energy: -57.670241 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -5.846 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -353.542691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.542691 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -103.643 Base-Backbone interact. energy: -0.761 local terms energy: -105.690455 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -349.414133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.414133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.414133 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -104.232 Base-Backbone interact. energy: -0.172 local terms energy: -116.835981 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -347.443789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.443789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.443789 (E_RNA) where: Base-Base interactions energy: -243.734 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.138 local terms energy: -103.572325 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -24.109 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -338.202006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202006 (E_RNA) where: Base-Base interactions energy: -238.941 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.064 local terms energy: -99.197454 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -27.542 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: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -300.195273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.195273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.195273 (E_RNA) where: Base-Base interactions energy: -211.683 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.013 local terms energy: -88.499972 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -313.387040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.387040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.387040 (E_RNA) where: Base-Base interactions energy: -219.393 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.010 local terms energy: -93.984024 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -243.563557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.563557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.563557 (E_RNA) where: Base-Base interactions energy: -163.285 where: short stacking energy: -74.279 Base-Backbone interact. energy: 1.676 local terms energy: -81.955024 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -124.143283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.143283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.143283 (E_RNA) where: Base-Base interactions energy: -54.635 where: short stacking energy: -43.386 Base-Backbone interact. energy: -0.129 local terms energy: -69.379499 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -113.500226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.500226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.500226 (E_RNA) where: Base-Base interactions energy: -38.394 where: short stacking energy: -38.394 Base-Backbone interact. energy: -0.224 local terms energy: -74.881638 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -106.596840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.596840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.596840 (E_RNA) where: Base-Base interactions energy: -46.761 where: short stacking energy: -41.461 Base-Backbone interact. energy: 0.141 local terms energy: -59.976898 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -355.522420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.522420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.522420 (E_RNA) where: Base-Base interactions energy: -236.475 where: short stacking energy: -102.516 Base-Backbone interact. energy: -1.265 local terms energy: -117.781984 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -346.498994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.498994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.498994 (E_RNA) where: Base-Base interactions energy: -237.984 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.894 local terms energy: -107.620786 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -28.949 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: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -342.057671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.057671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.057671 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -98.628 Base-Backbone interact. energy: -0.147 local terms energy: -106.507476 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -331.875759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.875759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.875759 (E_RNA) where: Base-Base interactions energy: -236.973 where: short stacking energy: -92.317 Base-Backbone interact. energy: -2.013 local terms energy: -92.889589 where: bonds (distance) C4'-P energy: -8.052 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -307.382859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.382859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.382859 (E_RNA) where: Base-Base interactions energy: -211.150 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.192 local terms energy: -96.040651 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -286.436212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.436212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.436212 (E_RNA) where: Base-Base interactions energy: -200.222 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.002 local terms energy: -86.212366 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.564 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -214.090381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.090381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.090381 (E_RNA) where: Base-Base interactions energy: -138.180 where: short stacking energy: -57.052 Base-Backbone interact. energy: 0.006 local terms energy: -75.915746 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -11.386 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -128.688704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.688704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.688704 (E_RNA) where: Base-Base interactions energy: -62.273 where: short stacking energy: -58.795 Base-Backbone interact. energy: 1.648 local terms energy: -68.063324 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -9.262 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -134.356519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.356519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.356519 (E_RNA) where: Base-Base interactions energy: -66.532 where: short stacking energy: -28.461 Base-Backbone interact. energy: 1.232 local terms energy: -69.056927 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -106.183516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.183516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.183516 (E_RNA) where: Base-Base interactions energy: -40.103 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.147 local terms energy: -65.933283 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -9.114 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -363.947845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.947845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.947845 (E_RNA) where: Base-Base interactions energy: -237.184 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.729 local terms energy: -126.034382 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -351.704404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.704404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.704404 (E_RNA) where: Base-Base interactions energy: -248.541 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.437 local terms energy: -102.726365 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -340.867012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.867012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.867012 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -104.322 Base-Backbone interact. energy: -0.091 local terms energy: -109.287385 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -308.199949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.199949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.199949 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -86.966 Base-Backbone interact. energy: -0.168 local terms energy: -103.170570 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -26.945 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -310.669295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.669295 (E_RNA) where: Base-Base interactions energy: -210.288 where: short stacking energy: -97.433 Base-Backbone interact. energy: -0.205 local terms energy: -100.177139 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -290.980364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.980364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.980364 (E_RNA) where: Base-Base interactions energy: -208.146 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.198 local terms energy: -82.636395 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -219.777501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.777501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.777501 (E_RNA) where: Base-Base interactions energy: -138.887 where: short stacking energy: -73.131 Base-Backbone interact. energy: -0.020 local terms energy: -80.869669 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -17.166 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: 425 Temperature: 1.250000 Total energy: -127.490148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.490148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.490148 (E_RNA) where: Base-Base interactions energy: -60.834 where: short stacking energy: -54.450 Base-Backbone interact. energy: -0.408 local terms energy: -66.248403 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -1.893 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -101.979649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.979649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.979649 (E_RNA) where: Base-Base interactions energy: -40.132 where: short stacking energy: -35.272 Base-Backbone interact. energy: -0.305 local terms energy: -61.543423 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -108.391354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.391354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.391354 (E_RNA) where: Base-Base interactions energy: -46.281 where: short stacking energy: -43.357 Base-Backbone interact. energy: 0.377 local terms energy: -62.487713 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -351.388056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.388056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.388056 (E_RNA) where: Base-Base interactions energy: -237.198 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.504 local terms energy: -113.685847 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -31.295 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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -341.049253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.049253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.049253 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -95.166 Base-Backbone interact. energy: -1.375 local terms energy: -107.065136 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -346.030903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.030903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.030903 (E_RNA) where: Base-Base interactions energy: -238.748 where: short stacking energy: -106.617 Base-Backbone interact. energy: -1.312 local terms energy: -105.971778 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -310.086770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.086770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.086770 (E_RNA) where: Base-Base interactions energy: -214.306 where: short stacking energy: -90.055 Base-Backbone interact. energy: -0.821 local terms energy: -94.960536 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -330.375333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.375333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.375333 (E_RNA) where: Base-Base interactions energy: -221.529 where: short stacking energy: -96.383 Base-Backbone interact. energy: 1.164 local terms energy: -110.010459 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -290.913873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.913873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.913873 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.109 local terms energy: -92.765382 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -22.951 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -206.222646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.222646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.222646 (E_RNA) where: Base-Base interactions energy: -126.308 where: short stacking energy: -53.311 Base-Backbone interact. energy: -0.278 local terms energy: -79.636976 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -133.087530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.087530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.087530 (E_RNA) where: Base-Base interactions energy: -65.502 where: short stacking energy: -41.880 Base-Backbone interact. energy: -0.789 local terms energy: -66.796155 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -143.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.706249 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -45.506 Base-Backbone interact. energy: -0.655 local terms energy: -81.078073 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -11.192 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -97.265042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.265042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.265042 (E_RNA) where: Base-Base interactions energy: -37.239 where: short stacking energy: -26.699 Base-Backbone interact. energy: 0.713 local terms energy: -60.739397 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -6.787 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -347.622339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.622339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.622339 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.427 local terms energy: -108.124045 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -350.517582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.517582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.517582 (E_RNA) where: Base-Base interactions energy: -238.377 where: short stacking energy: -104.671 Base-Backbone interact. energy: 0.093 local terms energy: -112.233661 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -336.592053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.592053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.592053 (E_RNA) where: Base-Base interactions energy: -232.866 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.308 local terms energy: -103.418715 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -342.286162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.286162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.286162 (E_RNA) where: Base-Base interactions energy: -230.221 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.377 local terms energy: -111.688435 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -31.124 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -298.614313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.614313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.614313 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.751 local terms energy: -84.540690 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -282.654382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.654382 (E_RNA) where: Base-Base interactions energy: -197.475 where: short stacking energy: -94.538 Base-Backbone interact. energy: 0.227 local terms energy: -85.406193 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -195.921418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.921418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.921418 (E_RNA) where: Base-Base interactions energy: -116.107 where: short stacking energy: -68.546 Base-Backbone interact. energy: -0.782 local terms energy: -79.032631 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -14.047 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -111.100390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.100390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.100390 (E_RNA) where: Base-Base interactions energy: -50.791 where: short stacking energy: -41.237 Base-Backbone interact. energy: -0.224 local terms energy: -60.085561 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -136.164261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.164261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.164261 (E_RNA) where: Base-Base interactions energy: -73.361 where: short stacking energy: -47.177 Base-Backbone interact. energy: -0.077 local terms energy: -62.727009 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -105.036062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.036062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.036062 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -35.391 Base-Backbone interact. energy: -0.549 local terms energy: -69.095660 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -4.029 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: 428 Temperature: 0.900000 Total energy: -362.047183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.047183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.047183 (E_RNA) where: Base-Base interactions energy: -242.385 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.003 local terms energy: -119.658484 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -344.114991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.114991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.114991 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.266 local terms energy: -114.851806 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -348.698615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.698615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.698615 (E_RNA) where: Base-Base interactions energy: -241.199 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.759 local terms energy: -106.740550 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -32.073 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -333.474641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.474641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474641 (E_RNA) where: Base-Base interactions energy: -217.968 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.036 local terms energy: -115.470703 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -294.649752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.649752 (E_RNA) where: Base-Base interactions energy: -204.448 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.253 local terms energy: -89.948733 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -303.301041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.301041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.301041 (E_RNA) where: Base-Base interactions energy: -205.388 where: short stacking energy: -93.647 Base-Backbone interact. energy: 0.753 local terms energy: -98.666126 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -25.768 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: 428 Temperature: 1.200000 Total energy: -221.907730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.907730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.907730 (E_RNA) where: Base-Base interactions energy: -132.859 where: short stacking energy: -74.234 Base-Backbone interact. energy: -0.153 local terms energy: -88.896085 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -122.808376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.808376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.808376 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -31.138 Base-Backbone interact. energy: -0.323 local terms energy: -74.607374 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -116.950391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.950391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.950391 (E_RNA) where: Base-Base interactions energy: -55.065 where: short stacking energy: -49.586 Base-Backbone interact. energy: 0.072 local terms energy: -61.957449 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -112.848336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.848336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.848336 (E_RNA) where: Base-Base interactions energy: -48.808 where: short stacking energy: -38.177 Base-Backbone interact. energy: 0.525 local terms energy: -64.565219 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -356.823209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.823209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.823209 (E_RNA) where: Base-Base interactions energy: -249.710 where: short stacking energy: -123.505 Base-Backbone interact. energy: -1.128 local terms energy: -105.984869 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -355.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.678009 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -108.499 Base-Backbone interact. energy: -0.882 local terms energy: -112.951730 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -35.491 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: 429 Temperature: 1.000000 Total energy: -339.835804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.835804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.835804 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -99.065 Base-Backbone interact. energy: -0.305 local terms energy: -112.669005 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -320.877618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.877618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.877618 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -97.277 Base-Backbone interact. energy: -0.106 local terms energy: -114.304969 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -327.675038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.675038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.675038 (E_RNA) where: Base-Base interactions energy: -230.169 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.455 local terms energy: -97.050826 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -223.543396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.543396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.543396 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -65.260 Base-Backbone interact. energy: -1.012 local terms energy: -78.652337 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -283.506242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.506242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.506242 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.531 local terms energy: -85.642928 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -17.397 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -121.018569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.018569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.018569 (E_RNA) where: Base-Base interactions energy: -51.399 where: short stacking energy: -46.805 Base-Backbone interact. energy: -0.745 local terms energy: -68.874053 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -133.403319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.403319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.403319 (E_RNA) where: Base-Base interactions energy: -59.392 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.124 local terms energy: -73.887080 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -132.120347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.120347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.120347 (E_RNA) where: Base-Base interactions energy: -64.616 where: short stacking energy: -50.289 Base-Backbone interact. energy: -0.242 local terms energy: -67.262000 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -353.887914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.887914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.887914 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -113.879 Base-Backbone interact. energy: -0.020 local terms energy: -118.958867 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -354.847798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.847798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.847798 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -104.573 Base-Backbone interact. energy: -0.047 local terms energy: -116.477742 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -350.431743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.431743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.431743 (E_RNA) where: Base-Base interactions energy: -239.942 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.914 local terms energy: -109.575775 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -316.983330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.983330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.983330 (E_RNA) where: Base-Base interactions energy: -208.737 where: short stacking energy: -93.277 Base-Backbone interact. energy: 0.741 local terms energy: -108.987513 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -325.130030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.130030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130030 (E_RNA) where: Base-Base interactions energy: -232.236 where: short stacking energy: -99.058 Base-Backbone interact. energy: -1.304 local terms energy: -91.589573 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -249.510752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.510752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.510752 (E_RNA) where: Base-Base interactions energy: -163.235 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.632 local terms energy: -85.643822 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -270.887475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.887475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.887475 (E_RNA) where: Base-Base interactions energy: -194.299 where: short stacking energy: -80.539 Base-Backbone interact. energy: 0.316 local terms energy: -76.904861 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -108.641495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.641495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.641495 (E_RNA) where: Base-Base interactions energy: -40.196 where: short stacking energy: -35.344 Base-Backbone interact. energy: -0.173 local terms energy: -68.272225 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -14.696 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: 430 Temperature: 1.300000 Total energy: -140.560310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.560310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.560310 (E_RNA) where: Base-Base interactions energy: -72.004 where: short stacking energy: -45.129 Base-Backbone interact. energy: 0.957 local terms energy: -69.513268 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -97.341231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.341231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.341231 (E_RNA) where: Base-Base interactions energy: -25.573 where: short stacking energy: -24.665 Base-Backbone interact. energy: -0.554 local terms energy: -71.213402 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -359.639546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.639546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.639546 (E_RNA) where: Base-Base interactions energy: -240.458 where: short stacking energy: -110.873 Base-Backbone interact. energy: -1.375 local terms energy: -117.806162 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -33.996 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -349.208072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.208072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.208072 (E_RNA) where: Base-Base interactions energy: -237.514 where: short stacking energy: -105.546 Base-Backbone interact. energy: 1.504 local terms energy: -113.198219 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -334.727390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.727390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.727390 (E_RNA) where: Base-Base interactions energy: -232.496 where: short stacking energy: -106.964 Base-Backbone interact. energy: -0.019 local terms energy: -102.213187 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -348.874881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.874881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.874881 (E_RNA) where: Base-Base interactions energy: -238.981 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.023 local terms energy: -109.870156 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -33.442 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -314.876871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.876871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.876871 (E_RNA) where: Base-Base interactions energy: -221.771 where: short stacking energy: -96.070 Base-Backbone interact. energy: 0.267 local terms energy: -93.373304 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -250.216390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.216390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.216390 (E_RNA) where: Base-Base interactions energy: -163.044 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.201 local terms energy: -86.971272 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -22.462 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -244.447810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.447810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.447810 (E_RNA) where: Base-Base interactions energy: -153.499 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.118 local terms energy: -90.831484 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -160.247065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.247065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.247065 (E_RNA) where: Base-Base interactions energy: -93.362 where: short stacking energy: -45.494 Base-Backbone interact. energy: -0.833 local terms energy: -66.052028 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -109.035280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.035280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.035280 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -41.879 Base-Backbone interact. energy: -0.316 local terms energy: -61.310788 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -103.290198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.290198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.290198 (E_RNA) where: Base-Base interactions energy: -37.132 where: short stacking energy: -18.354 Base-Backbone interact. energy: -0.139 local terms energy: -66.018891 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: 2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -357.041072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.041072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.041072 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.777 local terms energy: -111.823581 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -347.580739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.580739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.580739 (E_RNA) where: Base-Base interactions energy: -232.453 where: short stacking energy: -102.301 Base-Backbone interact. energy: -1.008 local terms energy: -114.119214 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -13.218 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -345.947886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.947886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.947886 (E_RNA) where: Base-Base interactions energy: -240.778 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.277 local terms energy: -104.893474 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -33.939 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -332.701598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.701598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.701598 (E_RNA) where: Base-Base interactions energy: -221.068 where: short stacking energy: -107.321 Base-Backbone interact. energy: -0.052 local terms energy: -111.581551 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.197 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -314.345435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.345435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.345435 (E_RNA) where: Base-Base interactions energy: -215.678 where: short stacking energy: -92.065 Base-Backbone interact. energy: 1.040 local terms energy: -99.707576 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -257.309438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.309438 (E_RNA) where: Base-Base interactions energy: -162.852 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.144 local terms energy: -94.313717 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -246.036130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.036130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.036130 (E_RNA) where: Base-Base interactions energy: -157.571 where: short stacking energy: -82.392 Base-Backbone interact. energy: 0.943 local terms energy: -89.408568 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -112.530190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.530190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.530190 (E_RNA) where: Base-Base interactions energy: -36.485 where: short stacking energy: -34.259 Base-Backbone interact. energy: -0.408 local terms energy: -75.637532 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -2.321 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -112.283529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.283529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.283529 (E_RNA) where: Base-Base interactions energy: -44.073 where: short stacking energy: -45.273 Base-Backbone interact. energy: -0.574 local terms energy: -67.637118 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -106.173167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.173167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.173167 (E_RNA) where: Base-Base interactions energy: -49.348 where: short stacking energy: -26.952 Base-Backbone interact. energy: 2.804 local terms energy: -59.629371 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -0.513 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: 433 Temperature: 0.900000 Total energy: -357.957186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.957186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.957186 (E_RNA) where: Base-Base interactions energy: -247.633 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.279 local terms energy: -110.045052 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -352.679261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.679261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.679261 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -109.159 Base-Backbone interact. energy: -0.682 local terms energy: -119.320165 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -30.372 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: 433 Temperature: 1.000000 Total energy: -343.705594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.705594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.705594 (E_RNA) where: Base-Base interactions energy: -238.243 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.642 local terms energy: -104.820853 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -329.156145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.156145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156145 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.371 local terms energy: -111.814563 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -300.161858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.161858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.161858 (E_RNA) where: Base-Base interactions energy: -205.653 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.578 local terms energy: -93.930970 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -252.536212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.536212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.536212 (E_RNA) where: Base-Base interactions energy: -146.878 where: short stacking energy: -81.316 Base-Backbone interact. energy: -0.218 local terms energy: -105.440715 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -237.681514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.681514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.681514 (E_RNA) where: Base-Base interactions energy: -158.467 where: short stacking energy: -83.538 Base-Backbone interact. energy: 1.614 local terms energy: -80.828045 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -117.951620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.951620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.951620 (E_RNA) where: Base-Base interactions energy: -41.780 where: short stacking energy: -41.780 Base-Backbone interact. energy: -0.269 local terms energy: -75.902053 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -12.540 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -134.743741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.743741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.743741 (E_RNA) where: Base-Base interactions energy: -68.245 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.572 local terms energy: -65.927136 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -1.837 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -118.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.389531 (E_RNA) where: Base-Base interactions energy: -50.144 where: short stacking energy: -36.089 Base-Backbone interact. energy: -0.390 local terms energy: -67.855069 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -358.431940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431940 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -105.585 Base-Backbone interact. energy: -1.051 local terms energy: -112.460485 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -34.629 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: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -345.507920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.507920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.507920 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.009 local terms energy: -103.580964 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -347.100238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.100238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.100238 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.303 local terms energy: -114.148911 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -340.519145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.519145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.519145 (E_RNA) where: Base-Base interactions energy: -230.455 where: short stacking energy: -104.774 Base-Backbone interact. energy: -0.733 local terms energy: -109.331065 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -304.851542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.851542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.851542 (E_RNA) where: Base-Base interactions energy: -202.671 where: short stacking energy: -92.482 Base-Backbone interact. energy: -0.193 local terms energy: -101.987610 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -11.242 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -259.084238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.084238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.084238 (E_RNA) where: Base-Base interactions energy: -162.056 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.626 local terms energy: -96.402563 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -232.162981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.162981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.162981 (E_RNA) where: Base-Base interactions energy: -150.892 where: short stacking energy: -66.754 Base-Backbone interact. energy: 0.799 local terms energy: -82.069795 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -121.536200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.536200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.536200 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.622 local terms energy: -74.441320 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -130.654766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.654766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.654766 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -39.592 Base-Backbone interact. energy: -1.480 local terms energy: -58.652406 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -107.978229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.978229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.978229 (E_RNA) where: Base-Base interactions energy: -39.018 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.327 local terms energy: -68.632415 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -351.839282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.839282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.839282 (E_RNA) where: Base-Base interactions energy: -239.970 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.177 local terms energy: -111.692716 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -33.389 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -349.707572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.707572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.707572 (E_RNA) where: Base-Base interactions energy: -233.903 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.835 local terms energy: -114.969329 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -337.994159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.994159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.994159 (E_RNA) where: Base-Base interactions energy: -235.406 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.040 local terms energy: -102.547227 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -317.329076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.329076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.329076 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -95.600 Base-Backbone interact. energy: -0.908 local terms energy: -80.680610 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -22.919 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: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -326.496645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.496645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.496645 (E_RNA) where: Base-Base interactions energy: -222.621 where: short stacking energy: -97.656 Base-Backbone interact. energy: -0.516 local terms energy: -103.359699 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -26.284 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: 435 Temperature: 1.150000 Total energy: -256.938909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.938909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.938909 (E_RNA) where: Base-Base interactions energy: -161.977 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.147 local terms energy: -94.815499 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -284.160769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.160769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.160769 (E_RNA) where: Base-Base interactions energy: -195.300 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.007 local terms energy: -88.853682 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -10.253 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -129.857570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.857570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.857570 (E_RNA) where: Base-Base interactions energy: -61.101 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.210 local terms energy: -68.546387 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -119.293311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.293311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.293311 (E_RNA) where: Base-Base interactions energy: -51.002 where: short stacking energy: -48.537 Base-Backbone interact. energy: -0.800 local terms energy: -67.491449 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -131.612011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.612011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.612011 (E_RNA) where: Base-Base interactions energy: -66.174 where: short stacking energy: -34.282 Base-Backbone interact. energy: -0.221 local terms energy: -65.216657 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -9.084 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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -357.725938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.725938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.725938 (E_RNA) where: Base-Base interactions energy: -233.665 where: short stacking energy: -105.198 Base-Backbone interact. energy: -1.148 local terms energy: -122.912973 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -33.191 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -350.178132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.178132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.178132 (E_RNA) where: Base-Base interactions energy: -242.428 where: short stacking energy: -114.129 Base-Backbone interact. energy: 1.401 local terms energy: -109.151425 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -352.330102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.330102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.330102 (E_RNA) where: Base-Base interactions energy: -239.978 where: short stacking energy: -112.936 Base-Backbone interact. energy: -1.184 local terms energy: -111.167541 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -326.580542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.580542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.580542 (E_RNA) where: Base-Base interactions energy: -224.820 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.114 local terms energy: -101.646395 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -301.712356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.712356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.712356 (E_RNA) where: Base-Base interactions energy: -204.980 where: short stacking energy: -93.907 Base-Backbone interact. energy: 0.354 local terms energy: -97.086465 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -259.199757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.199757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.199757 (E_RNA) where: Base-Base interactions energy: -158.774 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.592 local terms energy: -99.834230 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -283.851519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.851519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.851519 (E_RNA) where: Base-Base interactions energy: -188.289 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.256 local terms energy: -95.306774 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -118.953795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.953795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.953795 (E_RNA) where: Base-Base interactions energy: -40.427 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.399 local terms energy: -78.127363 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -110.257042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.257042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.257042 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -34.383 Base-Backbone interact. energy: -1.135 local terms energy: -71.238258 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -107.339013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.339013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.339013 (E_RNA) where: Base-Base interactions energy: -37.384 where: short stacking energy: -38.410 Base-Backbone interact. energy: -0.211 local terms energy: -69.744334 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -364.533333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.533333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.533333 (E_RNA) where: Base-Base interactions energy: -244.063 where: short stacking energy: -114.351 Base-Backbone interact. energy: -1.242 local terms energy: -119.228208 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -351.634746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.634746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.634746 (E_RNA) where: Base-Base interactions energy: -239.843 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.257 local terms energy: -111.534898 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -33.921 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -329.999561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.999561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.999561 (E_RNA) where: Base-Base interactions energy: -227.402 where: short stacking energy: -96.864 Base-Backbone interact. energy: -0.299 local terms energy: -102.298671 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -338.792442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.792442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.792442 (E_RNA) where: Base-Base interactions energy: -225.479 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.352 local terms energy: -112.960759 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -295.466307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.466307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.466307 (E_RNA) where: Base-Base interactions energy: -195.826 where: short stacking energy: -84.333 Base-Backbone interact. energy: 0.136 local terms energy: -99.776405 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -277.693969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.693969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.693969 (E_RNA) where: Base-Base interactions energy: -188.253 where: short stacking energy: -75.595 Base-Backbone interact. energy: 0.060 local terms energy: -89.500846 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -246.195829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.195829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.195829 (E_RNA) where: Base-Base interactions energy: -164.679 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.833 local terms energy: -80.684123 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -115.361941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.361941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.361941 (E_RNA) where: Base-Base interactions energy: -54.120 where: short stacking energy: -39.654 Base-Backbone interact. energy: 0.126 local terms energy: -61.368016 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -113.132492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.132492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.132492 (E_RNA) where: Base-Base interactions energy: -52.546 where: short stacking energy: -37.251 Base-Backbone interact. energy: 1.303 local terms energy: -61.889557 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -106.122343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.122343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.122343 (E_RNA) where: Base-Base interactions energy: -39.660 where: short stacking energy: -37.504 Base-Backbone interact. energy: -0.046 local terms energy: -66.416455 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -11.341 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -361.086795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086795 (E_RNA) where: Base-Base interactions energy: -245.240 where: short stacking energy: -111.911 Base-Backbone interact. energy: -1.088 local terms energy: -114.758992 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -33.109 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -345.190324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.190324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.190324 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -113.713 Base-Backbone interact. energy: -1.398 local terms energy: -106.321443 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -340.945898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.945898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.945898 (E_RNA) where: Base-Base interactions energy: -239.060 where: short stacking energy: -99.891 Base-Backbone interact. energy: -0.084 local terms energy: -101.802398 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -26.127 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: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -327.831247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.831247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.831247 (E_RNA) where: Base-Base interactions energy: -223.009 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.283 local terms energy: -104.539862 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -303.117510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.117510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.117510 (E_RNA) where: Base-Base interactions energy: -212.105 where: short stacking energy: -83.170 Base-Backbone interact. energy: -0.163 local terms energy: -90.849304 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -9.558 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -255.943143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.943143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.943143 (E_RNA) where: Base-Base interactions energy: -163.896 where: short stacking energy: -86.690 Base-Backbone interact. energy: 1.213 local terms energy: -93.260296 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -135.356058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.356058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.356058 (E_RNA) where: Base-Base interactions energy: -62.166 where: short stacking energy: -37.659 Base-Backbone interact. energy: 0.095 local terms energy: -73.285266 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -239.495560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.495560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.495560 (E_RNA) where: Base-Base interactions energy: -153.269 where: short stacking energy: -78.177 Base-Backbone interact. energy: -0.125 local terms energy: -86.100697 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -21.571 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: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -112.206911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.206911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.206911 (E_RNA) where: Base-Base interactions energy: -43.156 where: short stacking energy: -43.156 Base-Backbone interact. energy: -0.159 local terms energy: -68.892398 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -109.073833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.073833 (E_RNA) where: Base-Base interactions energy: -30.331 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.161 local terms energy: -78.581706 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -358.538298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.538298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.538298 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -115.024 Base-Backbone interact. energy: -1.115 local terms energy: -117.563573 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -32.811 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -347.985975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.985975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.985975 (E_RNA) where: Base-Base interactions energy: -241.358 where: short stacking energy: -96.789 Base-Backbone interact. energy: -1.747 local terms energy: -104.881685 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -29.939 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -333.370535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.370535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.370535 (E_RNA) where: Base-Base interactions energy: -235.201 where: short stacking energy: -103.093 Base-Backbone interact. energy: -0.641 local terms energy: -97.528538 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -334.835091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.835091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.835091 (E_RNA) where: Base-Base interactions energy: -231.292 where: short stacking energy: -99.404 Base-Backbone interact. energy: -0.094 local terms energy: -103.449345 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -297.466307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.466307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.466307 (E_RNA) where: Base-Base interactions energy: -200.557 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.422 local terms energy: -96.487660 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -254.012220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.012220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.012220 (E_RNA) where: Base-Base interactions energy: -165.120 where: short stacking energy: -80.651 Base-Backbone interact. energy: -0.377 local terms energy: -88.514559 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -179.761291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.761291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.761291 (E_RNA) where: Base-Base interactions energy: -100.785 where: short stacking energy: -57.859 Base-Backbone interact. energy: -0.075 local terms energy: -78.902093 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -243.497829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.497829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.497829 (E_RNA) where: Base-Base interactions energy: -150.234 where: short stacking energy: -70.641 Base-Backbone interact. energy: -0.079 local terms energy: -93.184081 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -104.292055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.292055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.292055 (E_RNA) where: Base-Base interactions energy: -44.354 where: short stacking energy: -41.401 Base-Backbone interact. energy: 2.020 local terms energy: -61.958133 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -95.070222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.070222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.070222 (E_RNA) where: Base-Base interactions energy: -34.636 where: short stacking energy: -33.892 Base-Backbone interact. energy: -0.121 local terms energy: -60.313328 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -367.080150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.080150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.080150 (E_RNA) where: Base-Base interactions energy: -252.032 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.951 local terms energy: -114.097243 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -33.060 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -340.982733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.982733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.982733 (E_RNA) where: Base-Base interactions energy: -231.088 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.417 local terms energy: -109.477342 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -28.655 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -349.974813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.974813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.974813 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.399 local terms energy: -108.276907 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -325.094438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.094438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.094438 (E_RNA) where: Base-Base interactions energy: -227.767 where: short stacking energy: -89.827 Base-Backbone interact. energy: -0.253 local terms energy: -97.074452 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -306.435505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.435505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.435505 (E_RNA) where: Base-Base interactions energy: -206.497 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.126 local terms energy: -99.812358 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -246.193248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.193248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.193248 (E_RNA) where: Base-Base interactions energy: -162.745 where: short stacking energy: -82.131 Base-Backbone interact. energy: -1.549 local terms energy: -81.899718 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -250.562678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.562678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.562678 (E_RNA) where: Base-Base interactions energy: -162.773 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.518 local terms energy: -87.271652 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -183.600881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.600881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.600881 (E_RNA) where: Base-Base interactions energy: -106.030 where: short stacking energy: -56.285 Base-Backbone interact. energy: 0.121 local terms energy: -77.691877 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -13.841 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: 440 Temperature: 1.300000 Total energy: -110.150597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.150597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.150597 (E_RNA) where: Base-Base interactions energy: -50.273 where: short stacking energy: -46.192 Base-Backbone interact. energy: -0.211 local terms energy: -59.666326 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -107.776121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.776121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.776121 (E_RNA) where: Base-Base interactions energy: -44.716 where: short stacking energy: -44.146 Base-Backbone interact. energy: -0.381 local terms energy: -62.679372 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -0.700 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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -352.906158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.906158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.906158 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.092 local terms energy: -108.620217 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -352.117324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.117324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.117324 (E_RNA) where: Base-Base interactions energy: -236.338 where: short stacking energy: -109.362 Base-Backbone interact. energy: -1.237 local terms energy: -114.542107 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -333.198549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.198549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.198549 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -102.037 Base-Backbone interact. energy: -0.007 local terms energy: -108.349339 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -27.781 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -332.049152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.049152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.049152 (E_RNA) where: Base-Base interactions energy: -225.540 where: short stacking energy: -88.500 Base-Backbone interact. energy: -0.183 local terms energy: -106.326716 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -309.451328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.451328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.451328 (E_RNA) where: Base-Base interactions energy: -218.310 where: short stacking energy: -96.262 Base-Backbone interact. energy: 1.567 local terms energy: -92.708325 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -242.056532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.056532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.056532 (E_RNA) where: Base-Base interactions energy: -164.384 where: short stacking energy: -75.078 Base-Backbone interact. energy: 1.245 local terms energy: -78.916880 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -247.581959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.581959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.581959 (E_RNA) where: Base-Base interactions energy: -148.598 where: short stacking energy: -69.808 Base-Backbone interact. energy: -0.021 local terms energy: -98.962635 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -201.761024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.761024 (E_RNA) where: Base-Base interactions energy: -115.361 where: short stacking energy: -67.181 Base-Backbone interact. energy: -0.111 local terms energy: -86.288764 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -106.700151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.700151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.700151 (E_RNA) where: Base-Base interactions energy: -49.042 where: short stacking energy: -44.355 Base-Backbone interact. energy: 0.785 local terms energy: -58.442861 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -109.756644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.756644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.756644 (E_RNA) where: Base-Base interactions energy: -49.527 where: short stacking energy: -45.966 Base-Backbone interact. energy: 2.198 local terms energy: -62.427104 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -363.935901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.935901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.935901 (E_RNA) where: Base-Base interactions energy: -246.862 where: short stacking energy: -111.417 Base-Backbone interact. energy: -1.122 local terms energy: -115.952442 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.784 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -349.633084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.633084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.633084 (E_RNA) where: Base-Base interactions energy: -252.410 where: short stacking energy: -105.288 Base-Backbone interact. energy: -1.163 local terms energy: -96.060187 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -352.893833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.893833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.893833 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -109.162 Base-Backbone interact. energy: 0.484 local terms energy: -112.140514 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -329.915801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.915801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.915801 (E_RNA) where: Base-Base interactions energy: -234.132 where: short stacking energy: -98.606 Base-Backbone interact. energy: -2.193 local terms energy: -93.590991 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -309.368332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.368332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.368332 (E_RNA) where: Base-Base interactions energy: -210.524 where: short stacking energy: -92.543 Base-Backbone interact. energy: -0.053 local terms energy: -98.791700 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -257.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.030515 (E_RNA) where: Base-Base interactions energy: -170.372 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.515 local terms energy: -86.142916 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -17.688 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -243.435002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.435002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.435002 (E_RNA) where: Base-Base interactions energy: -159.090 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.137 local terms energy: -84.208501 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -11.283 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -210.001570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.001570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.001570 (E_RNA) where: Base-Base interactions energy: -126.250 where: short stacking energy: -66.911 Base-Backbone interact. energy: -0.185 local terms energy: -83.566776 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -12.612 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -109.504136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.504136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.504136 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -37.266 Base-Backbone interact. energy: -0.318 local terms energy: -69.142433 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -113.617046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.617046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.617046 (E_RNA) where: Base-Base interactions energy: -50.824 where: short stacking energy: -48.152 Base-Backbone interact. energy: -0.242 local terms energy: -62.550120 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -371.476783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.476783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.476783 (E_RNA) where: Base-Base interactions energy: -253.817 where: short stacking energy: -112.923 Base-Backbone interact. energy: -0.011 local terms energy: -117.649119 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -352.927682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.927682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.927682 (E_RNA) where: Base-Base interactions energy: -237.228 where: short stacking energy: -110.691 Base-Backbone interact. energy: -0.225 local terms energy: -115.475036 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -33.752 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -339.761319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.761319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.761319 (E_RNA) where: Base-Base interactions energy: -232.857 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.741 local terms energy: -106.163786 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -334.898176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.898176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.898176 (E_RNA) where: Base-Base interactions energy: -235.844 where: short stacking energy: -111.565 Base-Backbone interact. energy: -1.233 local terms energy: -97.820951 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -33.137 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -307.625407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.625407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.625407 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -92.349 Base-Backbone interact. energy: 0.032 local terms energy: -94.546184 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -238.776579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.776579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.776579 (E_RNA) where: Base-Base interactions energy: -152.025 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.440 local terms energy: -86.311118 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -225.551255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.551255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.551255 (E_RNA) where: Base-Base interactions energy: -146.632 where: short stacking energy: -70.867 Base-Backbone interact. energy: -0.521 local terms energy: -78.398010 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -191.277629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.277629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.277629 (E_RNA) where: Base-Base interactions energy: -110.120 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.114 local terms energy: -81.044372 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -113.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.516888 (E_RNA) where: Base-Base interactions energy: -47.748 where: short stacking energy: -46.175 Base-Backbone interact. energy: 0.700 local terms energy: -66.468330 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -6.968 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -108.496524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.496524 (E_RNA) where: Base-Base interactions energy: -47.798 where: short stacking energy: -47.798 Base-Backbone interact. energy: -0.054 local terms energy: -60.644549 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -357.375959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.375959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.375959 (E_RNA) where: Base-Base interactions energy: -245.586 where: short stacking energy: -113.839 Base-Backbone interact. energy: -0.022 local terms energy: -111.768540 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -32.810 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -354.325560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.325560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.325560 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -111.127 Base-Backbone interact. energy: -1.082 local terms energy: -108.696896 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -18.385 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -333.170717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.170717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.170717 (E_RNA) where: Base-Base interactions energy: -232.216 where: short stacking energy: -91.104 Base-Backbone interact. energy: -0.052 local terms energy: -100.902694 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -338.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.946446 (E_RNA) where: Base-Base interactions energy: -236.370 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.309 local terms energy: -102.267413 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -11.147 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: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -312.574024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.574024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.574024 (E_RNA) where: Base-Base interactions energy: -214.082 where: short stacking energy: -99.069 Base-Backbone interact. energy: 1.286 local terms energy: -99.777925 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -248.709136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.709136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.709136 (E_RNA) where: Base-Base interactions energy: -162.677 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.299 local terms energy: -85.732981 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -189.613177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.613177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.613177 (E_RNA) where: Base-Base interactions energy: -106.917 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.146 local terms energy: -82.550432 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -12.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -194.330727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.330727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.330727 (E_RNA) where: Base-Base interactions energy: -120.267 where: short stacking energy: -66.310 Base-Backbone interact. energy: -0.734 local terms energy: -73.329638 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.856 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -105.021703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.021703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.021703 (E_RNA) where: Base-Base interactions energy: -48.307 where: short stacking energy: -43.411 Base-Backbone interact. energy: -3.020 local terms energy: -53.694465 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -114.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.418630 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -45.839 Base-Backbone interact. energy: -0.289 local terms energy: -66.058999 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -355.276764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.276764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.276764 (E_RNA) where: Base-Base interactions energy: -239.746 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.755 local terms energy: -114.776419 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -32.013 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: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -347.272609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.272609 (E_RNA) where: Base-Base interactions energy: -245.575 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.132 local terms energy: -101.565286 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -330.503548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.503548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.503548 (E_RNA) where: Base-Base interactions energy: -226.042 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.233 local terms energy: -104.228704 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -334.711718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.711718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.711718 (E_RNA) where: Base-Base interactions energy: -229.635 where: short stacking energy: -107.970 Base-Backbone interact. energy: -0.390 local terms energy: -104.686385 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -299.490094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.490094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.490094 (E_RNA) where: Base-Base interactions energy: -214.100 where: short stacking energy: -91.020 Base-Backbone interact. energy: -0.176 local terms energy: -85.214006 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: 0.794 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -244.313867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.313867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.313867 (E_RNA) where: Base-Base interactions energy: -152.503 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.124 local terms energy: -91.686743 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -166.165625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.165625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.165625 (E_RNA) where: Base-Base interactions energy: -82.453 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.564 local terms energy: -83.148256 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -122.509476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.509476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.509476 (E_RNA) where: Base-Base interactions energy: -49.314 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.333 local terms energy: -72.862404 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -6.602 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -167.881905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.881905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.881905 (E_RNA) where: Base-Base interactions energy: -102.670 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.395 local terms energy: -64.816344 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -9.816 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -109.692126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.692126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.692126 (E_RNA) where: Base-Base interactions energy: -52.325 where: short stacking energy: -35.369 Base-Backbone interact. energy: -0.726 local terms energy: -56.641130 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -362.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.926890 (E_RNA) where: Base-Base interactions energy: -243.105 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.013 local terms energy: -119.809083 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -343.345808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.345808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.345808 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.749 local terms energy: -114.299075 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -348.443176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.443176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.443176 (E_RNA) where: Base-Base interactions energy: -237.761 where: short stacking energy: -104.137 Base-Backbone interact. energy: -0.042 local terms energy: -110.640689 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -320.757310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.757310 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -91.386 Base-Backbone interact. energy: -1.414 local terms energy: -101.622584 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -26.932 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -296.812188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.812188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.812188 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.620 local terms energy: -88.127733 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -246.195694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.195694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.195694 (E_RNA) where: Base-Base interactions energy: -154.985 where: short stacking energy: -72.417 Base-Backbone interact. energy: -0.293 local terms energy: -90.917584 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -132.679779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.679779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.679779 (E_RNA) where: Base-Base interactions energy: -52.333 where: short stacking energy: -47.082 Base-Backbone interact. energy: 0.391 local terms energy: -80.738347 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -2.418 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: 446 Temperature: 1.250000 Total energy: -120.632429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.632429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.632429 (E_RNA) where: Base-Base interactions energy: -51.905 where: short stacking energy: -48.924 Base-Backbone interact. energy: -0.372 local terms energy: -68.355913 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -11.394 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -141.431849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.431849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.431849 (E_RNA) where: Base-Base interactions energy: -75.352 where: short stacking energy: -44.851 Base-Backbone interact. energy: 0.480 local terms energy: -66.559785 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -112.977095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.977095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.977095 (E_RNA) where: Base-Base interactions energy: -40.493 where: short stacking energy: -40.493 Base-Backbone interact. energy: -0.201 local terms energy: -72.283635 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -11.188 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -362.613163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.613163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.613163 (E_RNA) where: Base-Base interactions energy: -253.448 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.229 local terms energy: -108.935485 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -31.984 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -354.828849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.828849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.828849 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -112.753 Base-Backbone interact. energy: -1.605 local terms energy: -109.977837 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -334.005924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.005924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.005924 (E_RNA) where: Base-Base interactions energy: -229.581 where: short stacking energy: -99.006 Base-Backbone interact. energy: 0.819 local terms energy: -105.244117 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -336.889304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.889304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.889304 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -109.139 Base-Backbone interact. energy: 0.215 local terms energy: -102.702453 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -304.953337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.953337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.953337 (E_RNA) where: Base-Base interactions energy: -212.703 where: short stacking energy: -92.570 Base-Backbone interact. energy: -0.036 local terms energy: -92.214104 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -23.095 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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -262.744572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.744572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.744572 (E_RNA) where: Base-Base interactions energy: -172.136 where: short stacking energy: -82.817 Base-Backbone interact. energy: -0.119 local terms energy: -90.489354 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -20.897 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: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -129.467110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.467110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.467110 (E_RNA) where: Base-Base interactions energy: -52.593 where: short stacking energy: -47.869 Base-Backbone interact. energy: -0.052 local terms energy: -76.822111 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -125.965653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.965653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.965653 (E_RNA) where: Base-Base interactions energy: -60.259 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.610 local terms energy: -65.096669 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: 1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -105.110869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.110869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.110869 (E_RNA) where: Base-Base interactions energy: -37.445 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.284 local terms energy: -67.382068 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -95.510879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.510879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.510879 (E_RNA) where: Base-Base interactions energy: -48.532 where: short stacking energy: -45.561 Base-Backbone interact. energy: -0.025 local terms energy: -46.954634 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -6.765 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -6.540 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -360.343393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.343393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.343393 (E_RNA) where: Base-Base interactions energy: -240.028 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.722 local terms energy: -119.593332 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -359.825810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.825810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.825810 (E_RNA) where: Base-Base interactions energy: -245.559 where: short stacking energy: -116.136 Base-Backbone interact. energy: -0.004 local terms energy: -114.262873 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -346.259777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.259777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259777 (E_RNA) where: Base-Base interactions energy: -234.264 where: short stacking energy: -103.474 Base-Backbone interact. energy: -1.193 local terms energy: -110.802526 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -342.118583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.118583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.118583 (E_RNA) where: Base-Base interactions energy: -235.184 where: short stacking energy: -102.833 Base-Backbone interact. energy: -0.753 local terms energy: -106.181538 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -303.488081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.488081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.488081 (E_RNA) where: Base-Base interactions energy: -210.765 where: short stacking energy: -91.621 Base-Backbone interact. energy: 0.091 local terms energy: -92.813706 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -269.907971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.907971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.907971 (E_RNA) where: Base-Base interactions energy: -171.959 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.797 local terms energy: -97.151888 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -131.374375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.374375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.374375 (E_RNA) where: Base-Base interactions energy: -53.898 where: short stacking energy: -47.152 Base-Backbone interact. energy: -1.760 local terms energy: -75.716947 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -121.552470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.552470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.552470 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -58.786 Base-Backbone interact. energy: 0.091 local terms energy: -62.858035 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -107.642862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.642862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.642862 (E_RNA) where: Base-Base interactions energy: -39.549 where: short stacking energy: -39.549 Base-Backbone interact. energy: -0.256 local terms energy: -67.838577 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -8.537 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -91.229149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.229149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.229149 (E_RNA) where: Base-Base interactions energy: -29.503 where: short stacking energy: -9.876 Base-Backbone interact. energy: -1.361 local terms energy: -60.365181 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: 5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -356.775864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.775864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.775864 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -114.886 Base-Backbone interact. energy: -1.074 local terms energy: -110.787674 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -31.971 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -354.308689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.308689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.308689 (E_RNA) where: Base-Base interactions energy: -244.276 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.015 local terms energy: -110.017679 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -346.298874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.298874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.298874 (E_RNA) where: Base-Base interactions energy: -236.403 where: short stacking energy: -107.347 Base-Backbone interact. energy: 1.532 local terms energy: -111.428123 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -30.437 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -339.148225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.148225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.148225 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.612 local terms energy: -103.562093 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -316.181966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.181966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.181966 (E_RNA) where: Base-Base interactions energy: -211.307 where: short stacking energy: -100.857 Base-Backbone interact. energy: -0.019 local terms energy: -104.856112 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -251.784321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.784321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.784321 (E_RNA) where: Base-Base interactions energy: -157.417 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.292 local terms energy: -94.075193 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -136.143423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.143423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.143423 (E_RNA) where: Base-Base interactions energy: -59.789 where: short stacking energy: -37.495 Base-Backbone interact. energy: -1.258 local terms energy: -75.096590 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -121.981685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.981685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.981685 (E_RNA) where: Base-Base interactions energy: -52.012 where: short stacking energy: -39.533 Base-Backbone interact. energy: -0.187 local terms energy: -69.782596 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -108.516247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.516247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.516247 (E_RNA) where: Base-Base interactions energy: -39.834 where: short stacking energy: -22.902 Base-Backbone interact. energy: -0.262 local terms energy: -68.420005 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -116.454407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.454407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.454407 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.260 local terms energy: -68.891047 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -359.259002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.259002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.259002 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -111.857 Base-Backbone interact. energy: -0.917 local terms energy: -120.579814 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -35.107 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -344.440747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.440747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.440747 (E_RNA) where: Base-Base interactions energy: -235.315 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.590 local terms energy: -108.535746 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -351.875559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.875559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.875559 (E_RNA) where: Base-Base interactions energy: -233.738 where: short stacking energy: -104.352 Base-Backbone interact. energy: -0.458 local terms energy: -117.679519 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -342.313419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.313419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.313419 (E_RNA) where: Base-Base interactions energy: -232.043 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.224 local terms energy: -110.045644 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -31.038 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -303.549746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.549746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.549746 (E_RNA) where: Base-Base interactions energy: -208.207 where: short stacking energy: -88.188 Base-Backbone interact. energy: -0.073 local terms energy: -95.270050 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -254.929278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.929278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.929278 (E_RNA) where: Base-Base interactions energy: -160.133 where: short stacking energy: -85.986 Base-Backbone interact. energy: -0.128 local terms energy: -94.669101 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -146.229128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.229128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.229128 (E_RNA) where: Base-Base interactions energy: -76.999 where: short stacking energy: -42.312 Base-Backbone interact. energy: -0.613 local terms energy: -68.617524 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -120.049760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.049760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.049760 (E_RNA) where: Base-Base interactions energy: -41.879 where: short stacking energy: -41.879 Base-Backbone interact. energy: -0.335 local terms energy: -77.836348 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -5.749 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -110.590951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.590951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.590951 (E_RNA) where: Base-Base interactions energy: -43.294 where: short stacking energy: -42.982 Base-Backbone interact. energy: -0.821 local terms energy: -66.475206 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -99.922904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.922904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.922904 (E_RNA) where: Base-Base interactions energy: -42.554 where: short stacking energy: -41.174 Base-Backbone interact. energy: -0.127 local terms energy: -57.242021 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -362.531364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.531364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.531364 (E_RNA) where: Base-Base interactions energy: -246.594 where: short stacking energy: -108.093 Base-Backbone interact. energy: -1.415 local terms energy: -114.521811 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -349.071445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.071445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.071445 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -109.796 Base-Backbone interact. energy: -0.925 local terms energy: -112.141860 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -32.881 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -354.057630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.057630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.057630 (E_RNA) where: Base-Base interactions energy: -246.896 where: short stacking energy: -99.176 Base-Backbone interact. energy: -1.080 local terms energy: -106.081838 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -312.479837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.479837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.479837 (E_RNA) where: Base-Base interactions energy: -212.865 where: short stacking energy: -90.365 Base-Backbone interact. energy: -1.234 local terms energy: -98.380602 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -328.593626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.593626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.593626 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -97.196 Base-Backbone interact. energy: -2.107 local terms energy: -100.818582 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -253.188278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.188278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.188278 (E_RNA) where: Base-Base interactions energy: -166.787 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.006 local terms energy: -86.395101 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -127.775334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.775334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.775334 (E_RNA) where: Base-Base interactions energy: -54.163 where: short stacking energy: -46.782 Base-Backbone interact. energy: -1.138 local terms energy: -72.473442 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -121.436697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.436697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.436697 (E_RNA) where: Base-Base interactions energy: -58.243 where: short stacking energy: -40.068 Base-Backbone interact. energy: -1.544 local terms energy: -61.650035 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -4.934 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -111.924896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.924896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.924896 (E_RNA) where: Base-Base interactions energy: -53.561 where: short stacking energy: -38.835 Base-Backbone interact. energy: 1.730 local terms energy: -60.093199 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -104.637464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.637464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.637464 (E_RNA) where: Base-Base interactions energy: -39.665 where: short stacking energy: -37.918 Base-Backbone interact. energy: 0.259 local terms energy: -65.231707 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -11.414 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -352.307231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.307231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.307231 (E_RNA) where: Base-Base interactions energy: -240.139 where: short stacking energy: -112.484 Base-Backbone interact. energy: -1.685 local terms energy: -110.483725 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -352.987702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.987702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.987702 (E_RNA) where: Base-Base interactions energy: -238.266 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.097 local terms energy: -114.624875 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -343.962170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.962170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.962170 (E_RNA) where: Base-Base interactions energy: -234.859 where: short stacking energy: -107.082 Base-Backbone interact. energy: -2.205 local terms energy: -106.897425 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -312.739050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.739050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.739050 (E_RNA) where: Base-Base interactions energy: -211.629 where: short stacking energy: -92.431 Base-Backbone interact. energy: 1.116 local terms energy: -102.225720 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -327.066411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.066411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.066411 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -102.888 Base-Backbone interact. energy: -1.095 local terms energy: -101.666599 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -30.459 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: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -272.821532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.821532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.821532 (E_RNA) where: Base-Base interactions energy: -181.192 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.221 local terms energy: -91.408539 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -21.114 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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -124.575009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.575009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.575009 (E_RNA) where: Base-Base interactions energy: -55.146 where: short stacking energy: -44.109 Base-Backbone interact. energy: -0.167 local terms energy: -69.262342 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -120.504915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.504915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.504915 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -40.768 Base-Backbone interact. energy: -0.342 local terms energy: -76.435995 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -113.612192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.612192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.612192 (E_RNA) where: Base-Base interactions energy: -44.809 where: short stacking energy: -34.606 Base-Backbone interact. energy: 0.094 local terms energy: -68.897114 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -108.735632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.735632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.735632 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.265 local terms energy: -64.670810 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: 5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -353.982249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.982249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.982249 (E_RNA) where: Base-Base interactions energy: -242.303 where: short stacking energy: -118.940 Base-Backbone interact. energy: -1.011 local terms energy: -110.668365 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -31.061 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -349.497486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.497486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.497486 (E_RNA) where: Base-Base interactions energy: -237.670 where: short stacking energy: -110.525 Base-Backbone interact. energy: -0.325 local terms energy: -111.502075 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -18.933 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -344.267798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.267798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.267798 (E_RNA) where: Base-Base interactions energy: -236.401 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.215 local terms energy: -107.651338 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -343.365172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.365172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.365172 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.910 local terms energy: -103.757517 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -308.297391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.297391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.297391 (E_RNA) where: Base-Base interactions energy: -211.609 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.048 local terms energy: -96.641190 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -285.425271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.425271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.425271 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.427 local terms energy: -84.749350 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -21.055 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: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -128.040007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.040007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.040007 (E_RNA) where: Base-Base interactions energy: -60.425 where: short stacking energy: -50.829 Base-Backbone interact. energy: -0.380 local terms energy: -67.234639 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -150.590938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.590938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.590938 (E_RNA) where: Base-Base interactions energy: -91.206 where: short stacking energy: -54.257 Base-Backbone interact. energy: 0.183 local terms energy: -59.568785 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -9.257 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -117.807609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.807609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.807609 (E_RNA) where: Base-Base interactions energy: -40.329 where: short stacking energy: -40.196 Base-Backbone interact. energy: 0.019 local terms energy: -77.497981 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -94.387851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.387851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.387851 (E_RNA) where: Base-Base interactions energy: -29.973 where: short stacking energy: -29.768 Base-Backbone interact. energy: -0.120 local terms energy: -64.294811 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: 3.266 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -356.506647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.506647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.506647 (E_RNA) where: Base-Base interactions energy: -241.415 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.848 local terms energy: -114.243389 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -33.807 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -355.927943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.927943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.927943 (E_RNA) where: Base-Base interactions energy: -249.733 where: short stacking energy: -105.825 Base-Backbone interact. energy: -0.365 local terms energy: -105.829827 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -338.481073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.481073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.481073 (E_RNA) where: Base-Base interactions energy: -230.515 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.754 local terms energy: -107.212075 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -25.414 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -340.567839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.567839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.567839 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -103.418 Base-Backbone interact. energy: -2.953 local terms energy: -104.329354 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -29.340 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: 454 Temperature: 1.100000 Total energy: -306.306514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.306514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.306514 (E_RNA) where: Base-Base interactions energy: -206.787 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.397 local terms energy: -99.123223 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -288.358695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.358695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.358695 (E_RNA) where: Base-Base interactions energy: -202.144 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.074 local terms energy: -86.140553 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -24.582 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -164.666375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.666375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.666375 (E_RNA) where: Base-Base interactions energy: -90.607 where: short stacking energy: -56.669 Base-Backbone interact. energy: -0.787 local terms energy: -73.272872 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -7.186 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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -127.240161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.240161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.240161 (E_RNA) where: Base-Base interactions energy: -57.232 where: short stacking energy: -38.402 Base-Backbone interact. energy: -1.564 local terms energy: -68.444556 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -116.659143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.659143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.659143 (E_RNA) where: Base-Base interactions energy: -47.351 where: short stacking energy: -31.262 Base-Backbone interact. energy: -0.670 local terms energy: -68.637635 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -119.213358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.213358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.213358 (E_RNA) where: Base-Base interactions energy: -58.435 where: short stacking energy: -31.694 Base-Backbone interact. energy: -1.091 local terms energy: -59.686745 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -9.690 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -356.964869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.964869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.964869 (E_RNA) where: Base-Base interactions energy: -245.804 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.626 local terms energy: -110.534971 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -347.706027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.706027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.706027 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -103.834 Base-Backbone interact. energy: -0.788 local terms energy: -108.755923 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -346.528162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.528162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.528162 (E_RNA) where: Base-Base interactions energy: -234.326 where: short stacking energy: -100.018 Base-Backbone interact. energy: -0.386 local terms energy: -111.816271 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -334.510617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.510617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.510617 (E_RNA) where: Base-Base interactions energy: -223.867 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.309 local terms energy: -110.335142 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -280.582620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.582620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.582620 (E_RNA) where: Base-Base interactions energy: -192.651 where: short stacking energy: -84.185 Base-Backbone interact. energy: -0.263 local terms energy: -87.668448 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -293.869429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.869429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.869429 (E_RNA) where: Base-Base interactions energy: -204.346 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.819 local terms energy: -88.704398 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -173.238118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.238118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.238118 (E_RNA) where: Base-Base interactions energy: -99.968 where: short stacking energy: -63.693 Base-Backbone interact. energy: -0.399 local terms energy: -72.871155 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -137.612868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.612868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.612868 (E_RNA) where: Base-Base interactions energy: -65.826 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.502 local terms energy: -71.285391 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -9.013 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: 455 Temperature: 1.300000 Total energy: -112.635068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635068 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -48.098 Base-Backbone interact. energy: -1.388 local terms energy: -63.149943 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -107.731095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.731095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.731095 (E_RNA) where: Base-Base interactions energy: -41.872 where: short stacking energy: -38.263 Base-Backbone interact. energy: 0.148 local terms energy: -66.007124 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -350.333643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.333643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.333643 (E_RNA) where: Base-Base interactions energy: -238.336 where: short stacking energy: -120.202 Base-Backbone interact. energy: -0.581 local terms energy: -111.415928 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -33.523 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -357.890942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.890942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.890942 (E_RNA) where: Base-Base interactions energy: -242.986 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.001 local terms energy: -114.904256 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -338.941807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.941807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.941807 (E_RNA) where: Base-Base interactions energy: -230.301 where: short stacking energy: -99.804 Base-Backbone interact. energy: -1.182 local terms energy: -107.458816 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -342.737412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737412 (E_RNA) where: Base-Base interactions energy: -229.041 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.017 local terms energy: -113.679906 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -304.448070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.448070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.448070 (E_RNA) where: Base-Base interactions energy: -206.521 where: short stacking energy: -88.166 Base-Backbone interact. energy: -1.014 local terms energy: -96.913134 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -295.708244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.708244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.708244 (E_RNA) where: Base-Base interactions energy: -191.696 where: short stacking energy: -83.658 Base-Backbone interact. energy: -0.047 local terms energy: -103.964793 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -172.398056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.398056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.398056 (E_RNA) where: Base-Base interactions energy: -93.328 where: short stacking energy: -61.131 Base-Backbone interact. energy: -0.308 local terms energy: -78.762734 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -10.586 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: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -175.098169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.098169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.098169 (E_RNA) where: Base-Base interactions energy: -103.893 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.855 local terms energy: -70.350172 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -102.325427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.325427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.325427 (E_RNA) where: Base-Base interactions energy: -31.044 where: short stacking energy: -31.044 Base-Backbone interact. energy: -0.585 local terms energy: -70.696436 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -103.722131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.722131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.722131 (E_RNA) where: Base-Base interactions energy: -34.799 where: short stacking energy: -34.707 Base-Backbone interact. energy: -0.324 local terms energy: -68.599346 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -359.641739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.641739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.641739 (E_RNA) where: Base-Base interactions energy: -242.278 where: short stacking energy: -106.061 Base-Backbone interact. energy: -1.890 local terms energy: -115.474197 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -348.329442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.329442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.329442 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -102.223 Base-Backbone interact. energy: -0.425 local terms energy: -106.749043 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -34.176 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -346.350213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.350213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.350213 (E_RNA) where: Base-Base interactions energy: -231.185 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.999 local terms energy: -114.165419 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -344.972904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.972904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.972904 (E_RNA) where: Base-Base interactions energy: -241.709 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.635 local terms energy: -102.629187 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -31.381 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -310.318199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.318199 (E_RNA) where: Base-Base interactions energy: -211.886 where: short stacking energy: -97.304 Base-Backbone interact. energy: -0.819 local terms energy: -97.613297 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -307.980406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.980406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.980406 (E_RNA) where: Base-Base interactions energy: -207.613 where: short stacking energy: -101.089 Base-Backbone interact. energy: -0.181 local terms energy: -100.186416 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -183.730078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.730078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.730078 (E_RNA) where: Base-Base interactions energy: -94.834 where: short stacking energy: -69.709 Base-Backbone interact. energy: -0.074 local terms energy: -88.821901 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -19.171 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -111.182216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.182216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.182216 (E_RNA) where: Base-Base interactions energy: -40.460 where: short stacking energy: -35.889 Base-Backbone interact. energy: -0.594 local terms energy: -70.128857 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -170.612325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.612325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.612325 (E_RNA) where: Base-Base interactions energy: -98.304 where: short stacking energy: -50.376 Base-Backbone interact. energy: -0.484 local terms energy: -71.824778 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -107.570923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.570923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.570923 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -35.021 Base-Backbone interact. energy: -1.907 local terms energy: -67.036988 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -358.590389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.590389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.590389 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -112.644 Base-Backbone interact. energy: -0.609 local terms energy: -113.175483 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -33.741 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: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -355.343095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.343095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.343095 (E_RNA) where: Base-Base interactions energy: -248.889 where: short stacking energy: -104.910 Base-Backbone interact. energy: -0.637 local terms energy: -105.816480 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -345.502604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.502604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.502604 (E_RNA) where: Base-Base interactions energy: -233.256 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.899 local terms energy: -111.347794 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -334.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.477987 (E_RNA) where: Base-Base interactions energy: -229.331 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.011 local terms energy: -105.136279 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -30.709 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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -298.076601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.076601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.076601 (E_RNA) where: Base-Base interactions energy: -202.403 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.737 local terms energy: -94.936274 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -23.760 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: 458 Temperature: 1.150000 Total energy: -299.862537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.862537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.862537 (E_RNA) where: Base-Base interactions energy: -212.205 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.076 local terms energy: -87.581254 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -132.682755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.682755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.682755 (E_RNA) where: Base-Base interactions energy: -65.700 where: short stacking energy: -55.229 Base-Backbone interact. energy: -0.204 local terms energy: -66.779354 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -165.824673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.824673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.824673 (E_RNA) where: Base-Base interactions energy: -94.220 where: short stacking energy: -65.856 Base-Backbone interact. energy: -0.348 local terms energy: -71.257129 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -183.514059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.514059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.514059 (E_RNA) where: Base-Base interactions energy: -110.739 where: short stacking energy: -66.771 Base-Backbone interact. energy: 0.946 local terms energy: -73.721543 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -102.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.286324 (E_RNA) where: Base-Base interactions energy: -32.932 where: short stacking energy: -32.440 Base-Backbone interact. energy: -0.165 local terms energy: -69.188505 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -357.334641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.334641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.334641 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -109.743 Base-Backbone interact. energy: -1.103 local terms energy: -110.087916 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -33.203 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: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -350.808978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.808978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.808978 (E_RNA) where: Base-Base interactions energy: -240.122 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.245 local terms energy: -110.441496 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -348.255731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.255731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.255731 (E_RNA) where: Base-Base interactions energy: -242.398 where: short stacking energy: -114.661 Base-Backbone interact. energy: 0.853 local terms energy: -106.710601 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -312.619059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.619059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.619059 (E_RNA) where: Base-Base interactions energy: -210.398 where: short stacking energy: -86.837 Base-Backbone interact. energy: -0.022 local terms energy: -102.199132 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.193 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -328.030749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.030749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.030749 (E_RNA) where: Base-Base interactions energy: -230.981 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.280 local terms energy: -96.769019 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -299.176722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.176722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.176722 (E_RNA) where: Base-Base interactions energy: -204.834 where: short stacking energy: -75.582 Base-Backbone interact. energy: 0.175 local terms energy: -94.518365 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -25.057 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -137.349091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.349091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.349091 (E_RNA) where: Base-Base interactions energy: -54.078 where: short stacking energy: -53.828 Base-Backbone interact. energy: -0.484 local terms energy: -82.787375 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -201.074732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.074732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.074732 (E_RNA) where: Base-Base interactions energy: -120.833 where: short stacking energy: -65.998 Base-Backbone interact. energy: -0.407 local terms energy: -79.834552 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -149.629207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.629207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.629207 (E_RNA) where: Base-Base interactions energy: -89.991 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.303 local terms energy: -59.334823 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -96.979484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.979484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.979484 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -36.514 Base-Backbone interact. energy: -0.176 local terms energy: -59.654379 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -351.920971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.920971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.920971 (E_RNA) where: Base-Base interactions energy: -240.858 where: short stacking energy: -119.227 Base-Backbone interact. energy: -0.498 local terms energy: -110.564337 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -351.872401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.872401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.872401 (E_RNA) where: Base-Base interactions energy: -236.829 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.001 local terms energy: -115.042699 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -318.258433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.258433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.258433 (E_RNA) where: Base-Base interactions energy: -220.562 where: short stacking energy: -92.532 Base-Backbone interact. energy: -0.004 local terms energy: -97.692980 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -341.943816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.943816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.943816 (E_RNA) where: Base-Base interactions energy: -238.226 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.055 local terms energy: -103.662587 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -30.900 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: 460 Temperature: 1.100000 Total energy: -310.102435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.102435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.102435 (E_RNA) where: Base-Base interactions energy: -207.311 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.620 local terms energy: -102.171858 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -25.489 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: 460 Temperature: 1.150000 Total energy: -328.170678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.170678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.170678 (E_RNA) where: Base-Base interactions energy: -225.833 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.254 local terms energy: -102.084370 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -217.024119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.024119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.024119 (E_RNA) where: Base-Base interactions energy: -129.955 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.952 local terms energy: -86.117714 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -109.930110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.930110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.930110 (E_RNA) where: Base-Base interactions energy: -42.471 where: short stacking energy: -35.300 Base-Backbone interact. energy: 0.214 local terms energy: -67.672432 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -109.706233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.706233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.706233 (E_RNA) where: Base-Base interactions energy: -47.027 where: short stacking energy: -34.361 Base-Backbone interact. energy: 0.574 local terms energy: -63.254051 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -99.041066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.041066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.041066 (E_RNA) where: Base-Base interactions energy: -31.575 where: short stacking energy: -23.662 Base-Backbone interact. energy: -0.484 local terms energy: -66.981992 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: 0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -353.461983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.461983 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -112.945 Base-Backbone interact. energy: -1.223 local terms energy: -111.139672 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -365.780729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.780729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.780729 (E_RNA) where: Base-Base interactions energy: -247.946 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.416 local terms energy: -117.419241 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -34.231 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -316.686838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.686838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.686838 (E_RNA) where: Base-Base interactions energy: -222.325 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.131 local terms energy: -94.230972 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -23.998 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -329.642876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.642876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.642876 (E_RNA) where: Base-Base interactions energy: -226.808 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.425 local terms energy: -102.409074 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -335.246832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.246832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.246832 (E_RNA) where: Base-Base interactions energy: -225.974 where: short stacking energy: -98.130 Base-Backbone interact. energy: -0.150 local terms energy: -109.123029 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -31.598 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -302.558628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.558628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.558628 (E_RNA) where: Base-Base interactions energy: -196.274 where: short stacking energy: -86.271 Base-Backbone interact. energy: -1.594 local terms energy: -104.690660 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -231.720939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.720939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.720939 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -69.470 Base-Backbone interact. energy: -1.225 local terms energy: -87.089885 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -122.113369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.113369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.113369 (E_RNA) where: Base-Base interactions energy: -47.918 where: short stacking energy: -45.176 Base-Backbone interact. energy: 0.894 local terms energy: -75.089056 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -3.736 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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -106.546822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.546822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.546822 (E_RNA) where: Base-Base interactions energy: -41.716 where: short stacking energy: -41.019 Base-Backbone interact. energy: 0.194 local terms energy: -65.025058 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -114.229807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.229807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.229807 (E_RNA) where: Base-Base interactions energy: -46.725 where: short stacking energy: -42.843 Base-Backbone interact. energy: -0.410 local terms energy: -67.094546 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -362.019355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.019355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.019355 (E_RNA) where: Base-Base interactions energy: -244.517 where: short stacking energy: -104.806 Base-Backbone interact. energy: -0.971 local terms energy: -116.531677 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -33.489 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -352.022882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.022882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.022882 (E_RNA) where: Base-Base interactions energy: -238.486 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.371 local terms energy: -113.165962 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -318.858592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.858592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.858592 (E_RNA) where: Base-Base interactions energy: -214.801 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.456 local terms energy: -103.601281 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -24.651 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: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -316.208296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.208296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.208296 (E_RNA) where: Base-Base interactions energy: -210.372 where: short stacking energy: -89.293 Base-Backbone interact. energy: -1.775 local terms energy: -104.061128 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -324.513638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.513638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.513638 (E_RNA) where: Base-Base interactions energy: -228.423 where: short stacking energy: -86.742 Base-Backbone interact. energy: -0.127 local terms energy: -95.964128 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -327.442299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.442299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.442299 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.081 local terms energy: -93.554436 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -260.391625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.391625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.391625 (E_RNA) where: Base-Base interactions energy: -164.948 where: short stacking energy: -83.192 Base-Backbone interact. energy: -1.001 local terms energy: -94.442740 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -107.534790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.534790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.534790 (E_RNA) where: Base-Base interactions energy: -44.257 where: short stacking energy: -41.923 Base-Backbone interact. energy: 1.299 local terms energy: -64.576618 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -109.301136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.301136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.301136 (E_RNA) where: Base-Base interactions energy: -40.911 where: short stacking energy: -37.644 Base-Backbone interact. energy: 3.549 local terms energy: -71.939508 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -98.588047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.588047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.588047 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -32.954 Base-Backbone interact. energy: -0.118 local terms energy: -64.468143 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -358.399499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.399499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.399499 (E_RNA) where: Base-Base interactions energy: -247.525 where: short stacking energy: -107.987 Base-Backbone interact. energy: -1.500 local terms energy: -109.374519 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -34.157 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -327.631184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.631184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.631184 (E_RNA) where: Base-Base interactions energy: -224.096 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.124 local terms energy: -103.410243 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -336.919699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.919699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.919699 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -106.715 Base-Backbone interact. energy: -0.924 local terms energy: -102.389320 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -32.660 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -330.936593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.936593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.936593 (E_RNA) where: Base-Base interactions energy: -235.381 where: short stacking energy: -98.111 Base-Backbone interact. energy: -0.136 local terms energy: -95.419465 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -310.085187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.085187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.085187 (E_RNA) where: Base-Base interactions energy: -203.846 where: short stacking energy: -96.128 Base-Backbone interact. energy: -0.068 local terms energy: -106.171704 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -26.820 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: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -243.344417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.344417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.344417 (E_RNA) where: Base-Base interactions energy: -154.272 where: short stacking energy: -78.015 Base-Backbone interact. energy: -0.609 local terms energy: -88.464157 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -18.795 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -326.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.014871 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -99.619 Base-Backbone interact. energy: -1.223 local terms energy: -98.427896 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -17.419 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -114.417619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.417619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.417619 (E_RNA) where: Base-Base interactions energy: -39.314 where: short stacking energy: -37.421 Base-Backbone interact. energy: -0.503 local terms energy: -74.600843 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -1.120 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -123.244716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.244716 (E_RNA) where: Base-Base interactions energy: -58.689 where: short stacking energy: -28.844 Base-Backbone interact. energy: -0.408 local terms energy: -64.147018 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -9.594 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -112.745074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.745074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.745074 (E_RNA) where: Base-Base interactions energy: -51.486 where: short stacking energy: -31.349 Base-Backbone interact. energy: -0.824 local terms energy: -60.434495 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: 6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -359.840389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.840389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840389 (E_RNA) where: Base-Base interactions energy: -247.378 where: short stacking energy: -113.351 Base-Backbone interact. energy: -1.091 local terms energy: -111.371169 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -320.534278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.534278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.534278 (E_RNA) where: Base-Base interactions energy: -210.040 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.486 local terms energy: -110.008097 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -334.922227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.922227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.922227 (E_RNA) where: Base-Base interactions energy: -226.715 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.099 local terms energy: -108.108283 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -27.733 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -326.064821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.064821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.064821 (E_RNA) where: Base-Base interactions energy: -222.853 where: short stacking energy: -102.691 Base-Backbone interact. energy: -0.566 local terms energy: -102.646379 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -268.302377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.302377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.302377 (E_RNA) where: Base-Base interactions energy: -170.481 where: short stacking energy: -93.727 Base-Backbone interact. energy: -0.340 local terms energy: -97.482041 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -298.205294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.205294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.205294 (E_RNA) where: Base-Base interactions energy: -208.530 where: short stacking energy: -95.450 Base-Backbone interact. energy: 1.269 local terms energy: -90.944539 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -303.763426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.763426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.763426 (E_RNA) where: Base-Base interactions energy: -213.514 where: short stacking energy: -92.399 Base-Backbone interact. energy: -1.187 local terms energy: -89.061961 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -121.335990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.335990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.335990 (E_RNA) where: Base-Base interactions energy: -49.044 where: short stacking energy: -41.333 Base-Backbone interact. energy: 0.343 local terms energy: -72.634906 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -112.013563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.013563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.013563 (E_RNA) where: Base-Base interactions energy: -42.532 where: short stacking energy: -39.621 Base-Backbone interact. energy: -0.394 local terms energy: -69.087993 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -126.154332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.154332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.154332 (E_RNA) where: Base-Base interactions energy: -55.838 where: short stacking energy: -31.544 Base-Backbone interact. energy: -0.372 local terms energy: -69.944212 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -11.653 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -354.161919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.161919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.161919 (E_RNA) where: Base-Base interactions energy: -241.241 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.845 local terms energy: -112.075668 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -349.209246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.209246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.209246 (E_RNA) where: Base-Base interactions energy: -240.885 where: short stacking energy: -102.095 Base-Backbone interact. energy: -0.846 local terms energy: -107.478123 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -31.549 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -307.109988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.109988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.109988 (E_RNA) where: Base-Base interactions energy: -203.700 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.763 local terms energy: -102.647060 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -339.203271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.203271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.203271 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.009 local terms energy: -114.992086 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -34.451 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: 465 Temperature: 1.100000 Total energy: -266.373904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.373904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.373904 (E_RNA) where: Base-Base interactions energy: -171.014 where: short stacking energy: -92.524 Base-Backbone interact. energy: 0.147 local terms energy: -95.506558 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -309.849978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.849978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.849978 (E_RNA) where: Base-Base interactions energy: -217.365 where: short stacking energy: -98.616 Base-Backbone interact. energy: -0.134 local terms energy: -92.350974 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -290.550548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.550548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.550548 (E_RNA) where: Base-Base interactions energy: -197.004 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.748 local terms energy: -92.799153 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -125.960987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.960987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.960987 (E_RNA) where: Base-Base interactions energy: -58.461 where: short stacking energy: -43.921 Base-Backbone interact. energy: -0.470 local terms energy: -67.030272 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.885 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -170.129364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.129364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.129364 (E_RNA) where: Base-Base interactions energy: -89.355 where: short stacking energy: -56.954 Base-Backbone interact. energy: -0.288 local terms energy: -80.486497 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -104.230579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.230579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.230579 (E_RNA) where: Base-Base interactions energy: -44.702 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.188 local terms energy: -59.340385 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -348.424002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.424002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424002 (E_RNA) where: Base-Base interactions energy: -251.178 where: short stacking energy: -99.934 Base-Backbone interact. energy: -1.209 local terms energy: -96.037610 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -27.837 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -356.459060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.459060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.459060 (E_RNA) where: Base-Base interactions energy: -245.559 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.231 local terms energy: -110.669280 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -344.353842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.353842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.353842 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -100.109 Base-Backbone interact. energy: -0.938 local terms energy: -102.757918 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -296.267567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.267567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.267567 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -82.250 Base-Backbone interact. energy: -0.248 local terms energy: -90.579658 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -335.767949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.767949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.767949 (E_RNA) where: Base-Base interactions energy: -238.442 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.579 local terms energy: -96.747043 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -261.681141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.681141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.681141 (E_RNA) where: Base-Base interactions energy: -186.527 where: short stacking energy: -74.823 Base-Backbone interact. energy: -0.112 local terms energy: -75.041733 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -12.185 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -278.564477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.564477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.564477 (E_RNA) where: Base-Base interactions energy: -188.642 where: short stacking energy: -72.834 Base-Backbone interact. energy: -0.481 local terms energy: -89.441743 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -123.879350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.879350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.879350 (E_RNA) where: Base-Base interactions energy: -49.811 where: short stacking energy: -47.175 Base-Backbone interact. energy: -0.487 local terms energy: -73.580714 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -178.824362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.824362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.824362 (E_RNA) where: Base-Base interactions energy: -109.124 where: short stacking energy: -58.511 Base-Backbone interact. energy: 0.110 local terms energy: -69.809962 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -111.719023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.719023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.719023 (E_RNA) where: Base-Base interactions energy: -43.742 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.981 local terms energy: -66.996034 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -353.676932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.676932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.676932 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -107.345 Base-Backbone interact. energy: -1.341 local terms energy: -113.139008 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -356.401144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.401144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.401144 (E_RNA) where: Base-Base interactions energy: -240.610 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.027 local terms energy: -115.763956 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -28.953 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -342.784187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.784187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.784187 (E_RNA) where: Base-Base interactions energy: -236.547 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.696 local terms energy: -105.541225 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -334.745379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.745379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.745379 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -101.077 Base-Backbone interact. energy: -0.432 local terms energy: -109.761950 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -29.326 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -291.210779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.210779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.210779 (E_RNA) where: Base-Base interactions energy: -197.945 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.313 local terms energy: -92.952481 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -20.520 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -287.639518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.639518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.639518 (E_RNA) where: Base-Base interactions energy: -198.168 where: short stacking energy: -86.059 Base-Backbone interact. energy: -1.027 local terms energy: -88.444728 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -285.456864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.456864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.456864 (E_RNA) where: Base-Base interactions energy: -194.509 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.076 local terms energy: -90.871337 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -169.503583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.503583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.503583 (E_RNA) where: Base-Base interactions energy: -92.900 where: short stacking energy: -40.672 Base-Backbone interact. energy: -0.409 local terms energy: -76.195037 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -151.894626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.894626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.894626 (E_RNA) where: Base-Base interactions energy: -75.186 where: short stacking energy: -35.146 Base-Backbone interact. energy: 2.057 local terms energy: -78.765522 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -96.723647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.723647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.723647 (E_RNA) where: Base-Base interactions energy: -48.251 where: short stacking energy: -37.168 Base-Backbone interact. energy: 0.358 local terms energy: -48.830355 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -355.305943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.305943 (E_RNA) where: Base-Base interactions energy: -247.961 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.376 local terms energy: -106.968820 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -357.966766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.966766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.966766 (E_RNA) where: Base-Base interactions energy: -239.217 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.703 local terms energy: -118.046934 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -355.175122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.175122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.175122 (E_RNA) where: Base-Base interactions energy: -244.122 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.926 local terms energy: -110.126264 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -343.162051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.162051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.162051 (E_RNA) where: Base-Base interactions energy: -237.911 where: short stacking energy: -112.701 Base-Backbone interact. energy: 1.237 local terms energy: -106.488723 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.401 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: 468 Temperature: 1.100000 Total energy: -303.561206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.561206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.561206 (E_RNA) where: Base-Base interactions energy: -203.494 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.150 local terms energy: -99.917328 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -268.793597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.793597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.793597 (E_RNA) where: Base-Base interactions energy: -168.177 where: short stacking energy: -91.175 Base-Backbone interact. energy: 0.315 local terms energy: -100.931033 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -277.870091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.870091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.870091 (E_RNA) where: Base-Base interactions energy: -193.254 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.011 local terms energy: -84.604599 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -133.691669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.691669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.691669 (E_RNA) where: Base-Base interactions energy: -59.579 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.640 local terms energy: -73.472611 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -118.377566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.377566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.377566 (E_RNA) where: Base-Base interactions energy: -49.329 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.236 local terms energy: -68.812377 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -12.796 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -118.268146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.268146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.268146 (E_RNA) where: Base-Base interactions energy: -55.263 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.172 local terms energy: -62.832595 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -8.985 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -343.241356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.241356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.241356 (E_RNA) where: Base-Base interactions energy: -243.247 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.402 local terms energy: -99.592417 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -355.763835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.763835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.763835 (E_RNA) where: Base-Base interactions energy: -238.328 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.097 local terms energy: -117.339121 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -342.273782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.273782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.273782 (E_RNA) where: Base-Base interactions energy: -227.213 where: short stacking energy: -95.907 Base-Backbone interact. energy: -0.789 local terms energy: -114.271979 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -309.580576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.580576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.580576 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -98.026 Base-Backbone interact. energy: -0.072 local terms energy: -101.638369 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -342.809537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809537 (E_RNA) where: Base-Base interactions energy: -239.210 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.103 local terms energy: -103.496870 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -268.807859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.807859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.807859 (E_RNA) where: Base-Base interactions energy: -175.455 where: short stacking energy: -75.263 Base-Backbone interact. energy: 0.881 local terms energy: -94.233114 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -244.804329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.804329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.804329 (E_RNA) where: Base-Base interactions energy: -157.726 where: short stacking energy: -77.844 Base-Backbone interact. energy: 1.010 local terms energy: -88.088503 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -17.446 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -116.055889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.055889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.055889 (E_RNA) where: Base-Base interactions energy: -48.454 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.264 local terms energy: -67.338607 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -12.220 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -120.781973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.781973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.781973 (E_RNA) where: Base-Base interactions energy: -46.809 where: short stacking energy: -45.162 Base-Backbone interact. energy: -0.098 local terms energy: -73.874865 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -114.208294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.208294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.208294 (E_RNA) where: Base-Base interactions energy: -51.122 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.525 local terms energy: -62.562021 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -359.145975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.145975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.145975 (E_RNA) where: Base-Base interactions energy: -240.808 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.788 local terms energy: -117.549112 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -34.907 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -350.455148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.455148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.455148 (E_RNA) where: Base-Base interactions energy: -245.245 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.696 local terms energy: -104.513748 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -336.937824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.937824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.937824 (E_RNA) where: Base-Base interactions energy: -228.602 where: short stacking energy: -106.316 Base-Backbone interact. energy: -0.551 local terms energy: -107.784228 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -308.249516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.249516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.249516 (E_RNA) where: Base-Base interactions energy: -221.223 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.057 local terms energy: -86.969692 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -338.551924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.551924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.551924 (E_RNA) where: Base-Base interactions energy: -231.656 where: short stacking energy: -93.146 Base-Backbone interact. energy: -0.338 local terms energy: -106.558422 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -232.322340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.322340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.322340 (E_RNA) where: Base-Base interactions energy: -138.396 where: short stacking energy: -71.398 Base-Backbone interact. energy: -1.144 local terms energy: -92.782632 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -246.754207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.754207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.754207 (E_RNA) where: Base-Base interactions energy: -147.040 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.211 local terms energy: -99.502968 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -130.621897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.621897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.621897 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -45.047 Base-Backbone interact. energy: -0.166 local terms energy: -74.858603 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -114.603911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.603911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.603911 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -43.031 Base-Backbone interact. energy: -0.286 local terms energy: -69.732490 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -115.760958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.760958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.760958 (E_RNA) where: Base-Base interactions energy: -62.565 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.686 local terms energy: -52.510109 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -359.217373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.217373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217373 (E_RNA) where: Base-Base interactions energy: -248.076 where: short stacking energy: -109.965 Base-Backbone interact. energy: -0.254 local terms energy: -110.887262 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -348.794225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.794225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.794225 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -102.082 Base-Backbone interact. energy: -1.733 local terms energy: -114.774389 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -31.134 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -332.526163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.526163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.526163 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -97.738 Base-Backbone interact. energy: -1.248 local terms energy: -103.915724 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -26.132 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -320.735865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.735865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.735865 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -101.779 Base-Backbone interact. energy: 0.057 local terms energy: -102.495720 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -337.009246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.009246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.009246 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -102.966 Base-Backbone interact. energy: 1.909 local terms energy: -106.076107 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -241.809319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.809319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.809319 (E_RNA) where: Base-Base interactions energy: -158.145 where: short stacking energy: -72.966 Base-Backbone interact. energy: -0.827 local terms energy: -82.837143 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -17.294 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -247.260809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.260809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.260809 (E_RNA) where: Base-Base interactions energy: -161.403 where: short stacking energy: -78.461 Base-Backbone interact. energy: 1.119 local terms energy: -86.976893 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.539 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: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -125.496548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.496548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.496548 (E_RNA) where: Base-Base interactions energy: -53.083 where: short stacking energy: -37.678 Base-Backbone interact. energy: -0.129 local terms energy: -72.284741 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -113.394884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.394884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.394884 (E_RNA) where: Base-Base interactions energy: -50.248 where: short stacking energy: -32.286 Base-Backbone interact. energy: -1.369 local terms energy: -61.777898 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -12.164 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -116.929696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.929696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.929696 (E_RNA) where: Base-Base interactions energy: -54.658 where: short stacking energy: -39.424 Base-Backbone interact. energy: 0.160 local terms energy: -62.432015 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: 1.780 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: 472 Temperature: 0.900000 Total energy: -349.059670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.059670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.059670 (E_RNA) where: Base-Base interactions energy: -241.560 where: short stacking energy: -109.769 Base-Backbone interact. energy: -0.002 local terms energy: -107.498353 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -347.069838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.069838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.069838 (E_RNA) where: Base-Base interactions energy: -234.897 where: short stacking energy: -110.139 Base-Backbone interact. energy: -1.045 local terms energy: -111.127951 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -32.137 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -345.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.164987 (E_RNA) where: Base-Base interactions energy: -233.652 where: short stacking energy: -104.554 Base-Backbone interact. energy: -2.296 local terms energy: -109.216467 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -323.988085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.988085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.988085 (E_RNA) where: Base-Base interactions energy: -221.952 where: short stacking energy: -101.758 Base-Backbone interact. energy: -0.241 local terms energy: -101.794911 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -324.054157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.054157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.054157 (E_RNA) where: Base-Base interactions energy: -221.649 where: short stacking energy: -103.848 Base-Backbone interact. energy: -1.043 local terms energy: -101.362636 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -26.915 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -294.673223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.673223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.673223 (E_RNA) where: Base-Base interactions energy: -195.645 where: short stacking energy: -82.502 Base-Backbone interact. energy: -1.230 local terms energy: -97.798533 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -22.711 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -248.106965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.106965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.106965 (E_RNA) where: Base-Base interactions energy: -159.818 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.403 local terms energy: -87.886105 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -118.563836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.563836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.563836 (E_RNA) where: Base-Base interactions energy: -46.196 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.247 local terms energy: -72.120839 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -121.671442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.671442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.671442 (E_RNA) where: Base-Base interactions energy: -51.049 where: short stacking energy: -46.147 Base-Backbone interact. energy: 0.491 local terms energy: -71.113430 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -135.648607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.648607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.648607 (E_RNA) where: Base-Base interactions energy: -75.024 where: short stacking energy: -37.845 Base-Backbone interact. energy: -0.064 local terms energy: -60.560293 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -0.840 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -356.659637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.659637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.659637 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.460 local terms energy: -115.441802 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -31.215 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -347.247166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.247166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.247166 (E_RNA) where: Base-Base interactions energy: -232.528 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.528 local terms energy: -114.191142 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -336.334027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.334027 (E_RNA) where: Base-Base interactions energy: -223.283 where: short stacking energy: -104.542 Base-Backbone interact. energy: -1.732 local terms energy: -111.319527 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -335.488587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.488587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.488587 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -93.659 Base-Backbone interact. energy: 0.333 local terms energy: -111.306517 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -18.381 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -324.704164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.704164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.704164 (E_RNA) where: Base-Base interactions energy: -220.037 where: short stacking energy: -102.882 Base-Backbone interact. energy: -0.004 local terms energy: -104.663519 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -251.591417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.591417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.591417 (E_RNA) where: Base-Base interactions energy: -159.661 where: short stacking energy: -82.620 Base-Backbone interact. energy: 1.054 local terms energy: -92.984363 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -277.519373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.519373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.519373 (E_RNA) where: Base-Base interactions energy: -180.772 where: short stacking energy: -75.943 Base-Backbone interact. energy: 1.023 local terms energy: -97.770479 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -118.685493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685493 (E_RNA) where: Base-Base interactions energy: -53.164 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.449 local terms energy: -65.073005 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -9.541 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -102.760460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.760460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.760460 (E_RNA) where: Base-Base interactions energy: -43.293 where: short stacking energy: -39.654 Base-Backbone interact. energy: -0.097 local terms energy: -59.370404 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -156.519185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.519185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.519185 (E_RNA) where: Base-Base interactions energy: -90.177 where: short stacking energy: -55.575 Base-Backbone interact. energy: -0.183 local terms energy: -66.159151 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -11.164 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -357.361323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.361323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.361323 (E_RNA) where: Base-Base interactions energy: -247.530 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.612 local terms energy: -109.218848 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -356.153134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.153134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.153134 (E_RNA) where: Base-Base interactions energy: -237.340 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.403 local terms energy: -118.409949 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -344.144715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.144715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.144715 (E_RNA) where: Base-Base interactions energy: -233.946 where: short stacking energy: -110.621 Base-Backbone interact. energy: -0.021 local terms energy: -110.177462 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -30.210 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -333.036132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.036132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.036132 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -98.864 Base-Backbone interact. energy: -0.636 local terms energy: -105.205499 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -255.477675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.477675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.477675 (E_RNA) where: Base-Base interactions energy: -162.768 where: short stacking energy: -83.850 Base-Backbone interact. energy: -0.511 local terms energy: -92.198471 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -10.477 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -306.710267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.710267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.710267 (E_RNA) where: Base-Base interactions energy: -211.627 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.003 local terms energy: -95.080006 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -253.328735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.328735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.328735 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -84.464 Base-Backbone interact. energy: 0.009 local terms energy: -93.428962 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -137.836184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.836184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.836184 (E_RNA) where: Base-Base interactions energy: -60.565 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.100 local terms energy: -77.171372 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -142.330105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.330105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.330105 (E_RNA) where: Base-Base interactions energy: -76.330 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.167 local terms energy: -65.833175 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -14.672 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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -106.016977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.016977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.016977 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -35.338 Base-Backbone interact. energy: -0.078 local terms energy: -70.601487 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -363.426780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.426780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.426780 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.499 local terms energy: -110.777631 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -349.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.296457 (E_RNA) where: Base-Base interactions energy: -235.175 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.548 local terms energy: -113.573903 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -32.821 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: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -351.188327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.188327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.188327 (E_RNA) where: Base-Base interactions energy: -236.591 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.330 local terms energy: -114.267620 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -329.616698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.616698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.616698 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.073 local terms energy: -105.340449 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -238.451227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.451227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.451227 (E_RNA) where: Base-Base interactions energy: -143.225 where: short stacking energy: -65.761 Base-Backbone interact. energy: -0.262 local terms energy: -94.963798 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -309.211602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.211602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.211602 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.464 local terms energy: -92.656678 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -243.151531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.151531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.151531 (E_RNA) where: Base-Base interactions energy: -147.174 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.336 local terms energy: -95.642067 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -107.572710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.572710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.572710 (E_RNA) where: Base-Base interactions energy: -38.232 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.094 local terms energy: -69.246534 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -5.606 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: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -119.830550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.830550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.830550 (E_RNA) where: Base-Base interactions energy: -62.027 where: short stacking energy: -49.902 Base-Backbone interact. energy: 0.597 local terms energy: -58.400349 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: 2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -100.860285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.860285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.860285 (E_RNA) where: Base-Base interactions energy: -35.038 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.550 local terms energy: -65.272730 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -355.045138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.045138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045138 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.099 local terms energy: -116.775043 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -31.032 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -350.044558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.044558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.044558 (E_RNA) where: Base-Base interactions energy: -235.467 where: short stacking energy: -105.023 Base-Backbone interact. energy: -0.124 local terms energy: -114.453571 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.028 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -335.633536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.633536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.633536 (E_RNA) where: Base-Base interactions energy: -231.340 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.475 local terms energy: -103.818403 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -335.211309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211309 (E_RNA) where: Base-Base interactions energy: -224.837 where: short stacking energy: -106.422 Base-Backbone interact. energy: -0.002 local terms energy: -110.372237 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.103 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -312.917522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.917522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.917522 (E_RNA) where: Base-Base interactions energy: -212.867 where: short stacking energy: -94.674 Base-Backbone interact. energy: 0.008 local terms energy: -100.058597 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -279.343859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.343859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.343859 (E_RNA) where: Base-Base interactions energy: -195.889 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.137 local terms energy: -83.318092 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -213.433227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.433227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.433227 (E_RNA) where: Base-Base interactions energy: -133.622 where: short stacking energy: -71.620 Base-Backbone interact. energy: -0.056 local terms energy: -79.755959 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -122.080848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.080848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.080848 (E_RNA) where: Base-Base interactions energy: -58.047 where: short stacking energy: -33.428 Base-Backbone interact. energy: -0.571 local terms energy: -63.462134 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: 4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -122.210338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.210338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.210338 (E_RNA) where: Base-Base interactions energy: -51.557 where: short stacking energy: -51.557 Base-Backbone interact. energy: -0.239 local terms energy: -70.414000 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -99.633564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.633564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.633564 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -39.255 Base-Backbone interact. energy: -0.036 local terms energy: -55.728886 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -353.851172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.851172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.851172 (E_RNA) where: Base-Base interactions energy: -241.036 where: short stacking energy: -114.510 Base-Backbone interact. energy: -1.043 local terms energy: -111.772079 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -32.531 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -352.864052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.864052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.864052 (E_RNA) where: Base-Base interactions energy: -246.454 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.012 local terms energy: -106.397711 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -343.979962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.979962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.979962 (E_RNA) where: Base-Base interactions energy: -233.277 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.451 local terms energy: -110.251495 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -337.086448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.086448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.086448 (E_RNA) where: Base-Base interactions energy: -224.163 where: short stacking energy: -109.877 Base-Backbone interact. energy: -0.732 local terms energy: -112.191268 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -32.558 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -314.434262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.434262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.434262 (E_RNA) where: Base-Base interactions energy: -217.739 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.242 local terms energy: -96.453021 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -14.268 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -289.047088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.047088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.047088 (E_RNA) where: Base-Base interactions energy: -189.770 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.331 local terms energy: -98.945627 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -206.009331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.009331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.009331 (E_RNA) where: Base-Base interactions energy: -116.590 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.092 local terms energy: -89.326587 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -18.276 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: 477 Temperature: 1.250000 Total energy: -114.030751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.030751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.030751 (E_RNA) where: Base-Base interactions energy: -47.618 where: short stacking energy: -47.149 Base-Backbone interact. energy: -0.448 local terms energy: -65.964630 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -107.648714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.648714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.648714 (E_RNA) where: Base-Base interactions energy: -44.233 where: short stacking energy: -28.816 Base-Backbone interact. energy: -0.412 local terms energy: -63.004200 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -118.022235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.022235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.022235 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -47.277 Base-Backbone interact. energy: 1.893 local terms energy: -66.219464 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -12.228 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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -361.923731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.923731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.923731 (E_RNA) where: Base-Base interactions energy: -246.210 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.334 local terms energy: -115.379142 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -355.725239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.725239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.725239 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.005 local terms energy: -108.348591 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -33.542 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: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -341.091119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.091119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091119 (E_RNA) where: Base-Base interactions energy: -229.014 where: short stacking energy: -106.186 Base-Backbone interact. energy: -1.550 local terms energy: -110.527305 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -29.034 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: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -336.463189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.463189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.463189 (E_RNA) where: Base-Base interactions energy: -232.588 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.766 local terms energy: -103.109236 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -313.277451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.277451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.277451 (E_RNA) where: Base-Base interactions energy: -216.736 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.094 local terms energy: -96.446905 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -276.639569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.639569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.639569 (E_RNA) where: Base-Base interactions energy: -193.388 where: short stacking energy: -86.795 Base-Backbone interact. energy: 0.479 local terms energy: -83.730844 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -202.642812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.642812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.642812 (E_RNA) where: Base-Base interactions energy: -115.368 where: short stacking energy: -59.429 Base-Backbone interact. energy: -0.194 local terms energy: -87.081369 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -122.312686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.312686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.312686 (E_RNA) where: Base-Base interactions energy: -53.412 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.214 local terms energy: -68.686370 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -156.759019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.759019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.759019 (E_RNA) where: Base-Base interactions energy: -79.967 where: short stacking energy: -42.855 Base-Backbone interact. energy: -0.332 local terms energy: -76.460521 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -3.981 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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -100.546683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.546683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.546683 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -30.211 Base-Backbone interact. energy: 0.058 local terms energy: -50.927103 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -9.936 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: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -363.456965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.456965 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -111.649 Base-Backbone interact. energy: -1.482 local terms energy: -116.706759 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -31.947 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -345.091452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.091452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091452 (E_RNA) where: Base-Base interactions energy: -234.723 where: short stacking energy: -112.058 Base-Backbone interact. energy: -0.264 local terms energy: -110.104470 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -348.630035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.630035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.630035 (E_RNA) where: Base-Base interactions energy: -236.288 where: short stacking energy: -105.693 Base-Backbone interact. energy: -1.592 local terms energy: -110.749743 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -343.819619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.819619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.819619 (E_RNA) where: Base-Base interactions energy: -236.055 where: short stacking energy: -108.717 Base-Backbone interact. energy: -0.096 local terms energy: -107.669073 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -302.668378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.668378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.668378 (E_RNA) where: Base-Base interactions energy: -214.385 where: short stacking energy: -90.038 Base-Backbone interact. energy: 0.881 local terms energy: -89.164212 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -206.034708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.034708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.034708 (E_RNA) where: Base-Base interactions energy: -114.228 where: short stacking energy: -64.830 Base-Backbone interact. energy: -1.083 local terms energy: -90.723969 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -289.218977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.218977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218977 (E_RNA) where: Base-Base interactions energy: -191.652 where: short stacking energy: -88.380 Base-Backbone interact. energy: -2.071 local terms energy: -95.496508 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -167.525987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.525987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.525987 (E_RNA) where: Base-Base interactions energy: -95.361 where: short stacking energy: -63.702 Base-Backbone interact. energy: 0.280 local terms energy: -72.445185 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -108.425443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.425443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.425443 (E_RNA) where: Base-Base interactions energy: -42.745 where: short stacking energy: -21.207 Base-Backbone interact. energy: -0.022 local terms energy: -65.658528 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -111.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.299609 (E_RNA) where: Base-Base interactions energy: -56.553 where: short stacking energy: -36.914 Base-Backbone interact. energy: -1.271 local terms energy: -53.475917 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -347.323083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.323083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.323083 (E_RNA) where: Base-Base interactions energy: -241.198 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.562 local terms energy: -105.563476 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -348.395278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.395278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.395278 (E_RNA) where: Base-Base interactions energy: -240.597 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.556 local terms energy: -107.242622 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -338.248582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.248582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248582 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.403 local terms energy: -111.727079 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -339.781491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.781491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.781491 (E_RNA) where: Base-Base interactions energy: -233.580 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.428 local terms energy: -105.773811 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -303.159851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.159851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.159851 (E_RNA) where: Base-Base interactions energy: -210.526 where: short stacking energy: -86.632 Base-Backbone interact. energy: 0.523 local terms energy: -93.156954 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -205.165980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.165980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.165980 (E_RNA) where: Base-Base interactions energy: -119.902 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.024 local terms energy: -85.239975 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -15.682 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -287.002165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.002165 (E_RNA) where: Base-Base interactions energy: -197.575 where: short stacking energy: -79.679 Base-Backbone interact. energy: 0.586 local terms energy: -90.012695 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -19.647 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -146.245935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.245935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.245935 (E_RNA) where: Base-Base interactions energy: -77.504 where: short stacking energy: -39.842 Base-Backbone interact. energy: -0.126 local terms energy: -68.616039 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -108.006804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.006804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.006804 (E_RNA) where: Base-Base interactions energy: -45.998 where: short stacking energy: -35.042 Base-Backbone interact. energy: -0.156 local terms energy: -61.852409 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: 0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -97.720502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.720502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.720502 (E_RNA) where: Base-Base interactions energy: -33.639 where: short stacking energy: -25.557 Base-Backbone interact. energy: 0.366 local terms energy: -64.447714 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: 5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -348.308279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.308279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.308279 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.450 local terms energy: -113.310825 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -348.356626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.356626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.356626 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -105.208 Base-Backbone interact. energy: -0.933 local terms energy: -106.781210 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -33.623 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -333.634480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.634480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.634480 (E_RNA) where: Base-Base interactions energy: -226.585 where: short stacking energy: -96.083 Base-Backbone interact. energy: -0.539 local terms energy: -106.511236 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -315.168419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.168419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.168419 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.239 local terms energy: -93.924418 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -25.430 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -331.396142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396142 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.415 local terms energy: -103.633014 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -287.916212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.916212 (E_RNA) where: Base-Base interactions energy: -196.780 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.392 local terms energy: -90.744256 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -19.382 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -193.276783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.276783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.276783 (E_RNA) where: Base-Base interactions energy: -114.599 where: short stacking energy: -74.174 Base-Backbone interact. energy: -0.134 local terms energy: -78.543836 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -113.879118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.879118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.879118 (E_RNA) where: Base-Base interactions energy: -48.905 where: short stacking energy: -40.930 Base-Backbone interact. energy: -0.416 local terms energy: -64.558221 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -3.305 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: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -111.783144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.783144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.783144 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -36.500 Base-Backbone interact. energy: 0.059 local terms energy: -61.696735 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -115.397424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.397424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.397424 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -35.805 Base-Backbone interact. energy: -0.105 local terms energy: -79.887567 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -348.844126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.844126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.844126 (E_RNA) where: Base-Base interactions energy: -236.321 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.002 local terms energy: -112.520434 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -32.646 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: 482 Temperature: 0.950000 Total energy: -348.845401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.845401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.845401 (E_RNA) where: Base-Base interactions energy: -241.185 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.135 local terms energy: -107.525587 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -318.331324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.331324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.331324 (E_RNA) where: Base-Base interactions energy: -220.598 where: short stacking energy: -95.292 Base-Backbone interact. energy: 1.512 local terms energy: -99.245476 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -27.279 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -329.053657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.053657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.053657 (E_RNA) where: Base-Base interactions energy: -232.262 where: short stacking energy: -102.875 Base-Backbone interact. energy: -1.631 local terms energy: -95.160432 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -300.143017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.143017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.143017 (E_RNA) where: Base-Base interactions energy: -204.615 where: short stacking energy: -82.333 Base-Backbone interact. energy: -0.367 local terms energy: -95.161308 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -335.200390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.200390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.200390 (E_RNA) where: Base-Base interactions energy: -228.924 where: short stacking energy: -96.737 Base-Backbone interact. energy: -0.442 local terms energy: -105.834453 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -187.082607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.082607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.082607 (E_RNA) where: Base-Base interactions energy: -116.701 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.110 local terms energy: -70.271903 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -122.070314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.070314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.070314 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -47.693 Base-Backbone interact. energy: -0.242 local terms energy: -69.810560 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -125.491226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.491226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.491226 (E_RNA) where: Base-Base interactions energy: -54.327 where: short stacking energy: -42.149 Base-Backbone interact. energy: -0.156 local terms energy: -71.007456 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -111.834946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.834946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.834946 (E_RNA) where: Base-Base interactions energy: -44.401 where: short stacking energy: -37.907 Base-Backbone interact. energy: 0.063 local terms energy: -67.496839 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -363.488201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488201 (E_RNA) where: Base-Base interactions energy: -245.535 where: short stacking energy: -109.112 Base-Backbone interact. energy: -0.187 local terms energy: -117.766272 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -34.714 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: 483 Temperature: 0.950000 Total energy: -350.920703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.920703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.920703 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -114.712 Base-Backbone interact. energy: -1.696 local terms energy: -104.745259 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -29.031 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: 483 Temperature: 1.000000 Total energy: -306.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.866947 (E_RNA) where: Base-Base interactions energy: -205.083 where: short stacking energy: -92.865 Base-Backbone interact. energy: -0.902 local terms energy: -100.881979 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -24.203 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: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -336.689533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.689533 (E_RNA) where: Base-Base interactions energy: -240.041 where: short stacking energy: -97.894 Base-Backbone interact. energy: -1.131 local terms energy: -95.517537 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -302.858926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.858926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.858926 (E_RNA) where: Base-Base interactions energy: -205.265 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.141 local terms energy: -97.452453 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -24.772 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -304.137104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.137104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.137104 (E_RNA) where: Base-Base interactions energy: -207.194 where: short stacking energy: -90.736 Base-Backbone interact. energy: -1.265 local terms energy: -95.677770 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -197.288409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.288409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.288409 (E_RNA) where: Base-Base interactions energy: -109.020 where: short stacking energy: -56.571 Base-Backbone interact. energy: 2.131 local terms energy: -90.399324 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -13.573 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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -127.144003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.144003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.144003 (E_RNA) where: Base-Base interactions energy: -49.825 where: short stacking energy: -33.391 Base-Backbone interact. energy: -0.238 local terms energy: -77.081546 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -123.898237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.898237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.898237 (E_RNA) where: Base-Base interactions energy: -47.800 where: short stacking energy: -44.069 Base-Backbone interact. energy: -0.840 local terms energy: -75.257928 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -106.876496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.876496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.876496 (E_RNA) where: Base-Base interactions energy: -45.017 where: short stacking energy: -43.413 Base-Backbone interact. energy: -0.348 local terms energy: -61.511271 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: 1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -369.269218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.269218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.269218 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.628 local terms energy: -115.610800 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -347.727431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.727431 (E_RNA) where: Base-Base interactions energy: -243.664 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.660 local terms energy: -103.403442 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -335.062455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.062455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.062455 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -94.884 Base-Backbone interact. energy: -1.255 local terms energy: -101.506773 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -304.844192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.844192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.844192 (E_RNA) where: Base-Base interactions energy: -203.387 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.687 local terms energy: -100.769744 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -317.404100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.404100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.404100 (E_RNA) where: Base-Base interactions energy: -222.997 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.365 local terms energy: -94.041844 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -305.042934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.042934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.042934 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -99.331 Base-Backbone interact. energy: -0.576 local terms energy: -95.382642 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -25.498 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -202.278110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.278110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.278110 (E_RNA) where: Base-Base interactions energy: -120.901 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.101 local terms energy: -81.275929 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -128.144415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.144415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.144415 (E_RNA) where: Base-Base interactions energy: -61.197 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.373 local terms energy: -66.575248 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -5.420 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: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -111.123330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.123330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.123330 (E_RNA) where: Base-Base interactions energy: -50.903 where: short stacking energy: -44.079 Base-Backbone interact. energy: 0.141 local terms energy: -60.361267 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -10.049 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -4.285 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -98.880194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.880194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.880194 (E_RNA) where: Base-Base interactions energy: -37.613 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.277 local terms energy: -60.990828 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -364.243101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.243101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.243101 (E_RNA) where: Base-Base interactions energy: -248.946 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.775 local terms energy: -114.521928 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -346.887773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.887773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.887773 (E_RNA) where: Base-Base interactions energy: -244.325 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.635 local terms energy: -101.928165 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -31.267 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -347.519276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.519276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.519276 (E_RNA) where: Base-Base interactions energy: -239.029 where: short stacking energy: -107.549 Base-Backbone interact. energy: -0.104 local terms energy: -108.386599 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -32.939 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: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -336.169807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.169807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.169807 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -100.607 Base-Backbone interact. energy: -0.017 local terms energy: -109.208962 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -300.851055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.851055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.851055 (E_RNA) where: Base-Base interactions energy: -201.934 where: short stacking energy: -88.510 Base-Backbone interact. energy: 0.000 local terms energy: -98.917108 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -305.335571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.335571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.335571 (E_RNA) where: Base-Base interactions energy: -211.988 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.104 local terms energy: -93.243320 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -200.964055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.964055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.964055 (E_RNA) where: Base-Base interactions energy: -119.130 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.390 local terms energy: -81.443978 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -18.750 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -166.371519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.371519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.371519 (E_RNA) where: Base-Base interactions energy: -83.654 where: short stacking energy: -47.789 Base-Backbone interact. energy: -0.514 local terms energy: -82.203782 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -132.484248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.484248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.484248 (E_RNA) where: Base-Base interactions energy: -57.676 where: short stacking energy: -57.403 Base-Backbone interact. energy: -0.269 local terms energy: -74.539606 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -10.050 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: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -111.055054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.055054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.055054 (E_RNA) where: Base-Base interactions energy: -36.235 where: short stacking energy: -34.644 Base-Backbone interact. energy: -0.281 local terms energy: -74.538557 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -356.666706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.666706 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -114.025 Base-Backbone interact. energy: -0.015 local terms energy: -106.875024 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -357.841614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.841614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.841614 (E_RNA) where: Base-Base interactions energy: -244.185 where: short stacking energy: -101.311 Base-Backbone interact. energy: -0.627 local terms energy: -113.030159 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -351.608900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.608900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.608900 (E_RNA) where: Base-Base interactions energy: -240.272 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.103 local terms energy: -111.233189 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -347.582536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.582536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.582536 (E_RNA) where: Base-Base interactions energy: -234.300 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.009 local terms energy: -113.273233 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -32.216 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -313.437550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.437550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.437550 (E_RNA) where: Base-Base interactions energy: -215.037 where: short stacking energy: -97.850 Base-Backbone interact. energy: 1.680 local terms energy: -100.080048 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -25.582 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: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -306.661585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.661585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.661585 (E_RNA) where: Base-Base interactions energy: -209.418 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.539 local terms energy: -96.704272 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -231.787436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.787436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.787436 (E_RNA) where: Base-Base interactions energy: -146.956 where: short stacking energy: -77.991 Base-Backbone interact. energy: -0.060 local terms energy: -84.771733 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -127.945261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.945261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.945261 (E_RNA) where: Base-Base interactions energy: -56.265 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.238 local terms energy: -71.442877 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -112.678845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.678845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.678845 (E_RNA) where: Base-Base interactions energy: -33.972 where: short stacking energy: -33.972 Base-Backbone interact. energy: 0.805 local terms energy: -79.512597 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -16.533 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -118.255955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.255955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.255955 (E_RNA) where: Base-Base interactions energy: -42.677 where: short stacking energy: -42.677 Base-Backbone interact. energy: -0.266 local terms energy: -75.312833 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -10.038 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: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -356.620074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.620074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.620074 (E_RNA) where: Base-Base interactions energy: -241.057 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.740 local terms energy: -114.823269 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -352.745686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.745686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.745686 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.957 local terms energy: -113.895228 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -348.976005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.976005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.976005 (E_RNA) where: Base-Base interactions energy: -236.010 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.505 local terms energy: -112.461421 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -344.546342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.546342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.546342 (E_RNA) where: Base-Base interactions energy: -236.588 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.311 local terms energy: -107.646644 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -305.234192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.234192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.234192 (E_RNA) where: Base-Base interactions energy: -210.711 where: short stacking energy: -91.545 Base-Backbone interact. energy: -0.106 local terms energy: -94.417171 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -289.236799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.236799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.236799 (E_RNA) where: Base-Base interactions energy: -194.039 where: short stacking energy: -84.940 Base-Backbone interact. energy: -1.675 local terms energy: -93.523378 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -244.443703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.443703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.443703 (E_RNA) where: Base-Base interactions energy: -151.920 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.002 local terms energy: -92.521814 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -151.535559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.535559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.535559 (E_RNA) where: Base-Base interactions energy: -79.741 where: short stacking energy: -42.543 Base-Backbone interact. energy: -0.698 local terms energy: -71.096545 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -4.607 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -109.542483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.542483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.542483 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -34.796 Base-Backbone interact. energy: -0.472 local terms energy: -67.358880 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: 0.880 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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -114.195147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.195147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.195147 (E_RNA) where: Base-Base interactions energy: -50.389 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.180 local terms energy: -63.625703 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -3.650 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -359.359761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.359761 (E_RNA) where: Base-Base interactions energy: -237.076 where: short stacking energy: -112.241 Base-Backbone interact. energy: -1.109 local terms energy: -121.175323 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -354.480510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.480510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.480510 (E_RNA) where: Base-Base interactions energy: -243.060 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.043 local terms energy: -111.377419 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -349.629289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.629289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629289 (E_RNA) where: Base-Base interactions energy: -236.190 where: short stacking energy: -105.397 Base-Backbone interact. energy: -2.019 local terms energy: -111.420587 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -18.598 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: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -335.462900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.462900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.462900 (E_RNA) where: Base-Base interactions energy: -230.909 where: short stacking energy: -106.164 Base-Backbone interact. energy: -1.062 local terms energy: -103.492711 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -301.691779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.691779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.691779 (E_RNA) where: Base-Base interactions energy: -207.350 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.089 local terms energy: -94.252529 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -24.593 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -291.615373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.615373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.615373 (E_RNA) where: Base-Base interactions energy: -189.799 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.401 local terms energy: -101.414858 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -15.989 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -246.526773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.526773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.526773 (E_RNA) where: Base-Base interactions energy: -159.245 where: short stacking energy: -70.416 Base-Backbone interact. energy: -0.561 local terms energy: -86.720820 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -169.838812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.838812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.838812 (E_RNA) where: Base-Base interactions energy: -102.272 where: short stacking energy: -41.914 Base-Backbone interact. energy: -0.622 local terms energy: -66.944030 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -2.054 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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -137.462562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.462562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.462562 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -48.332 Base-Backbone interact. energy: -0.199 local terms energy: -65.373469 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -105.718339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.718339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.718339 (E_RNA) where: Base-Base interactions energy: -39.367 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.216 local terms energy: -66.135329 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -357.841987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.841987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.841987 (E_RNA) where: Base-Base interactions energy: -245.255 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.528 local terms energy: -112.059265 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -31.512 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -350.620716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.620716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.620716 (E_RNA) where: Base-Base interactions energy: -234.318 where: short stacking energy: -104.194 Base-Backbone interact. energy: -0.486 local terms energy: -115.816337 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -341.318460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.318460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.318460 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.229 local terms energy: -110.945793 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -333.161259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.161259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.161259 (E_RNA) where: Base-Base interactions energy: -233.491 where: short stacking energy: -103.098 Base-Backbone interact. energy: -0.031 local terms energy: -99.638917 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -301.544456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.544456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.544456 (E_RNA) where: Base-Base interactions energy: -202.340 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.005 local terms energy: -99.199424 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -296.013557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.013557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.013557 (E_RNA) where: Base-Base interactions energy: -193.411 where: short stacking energy: -94.056 Base-Backbone interact. energy: -0.000 local terms energy: -102.602393 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -12.756 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -244.521612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.521612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.521612 (E_RNA) where: Base-Base interactions energy: -164.136 where: short stacking energy: -86.105 Base-Backbone interact. energy: 1.129 local terms energy: -81.514598 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -158.579753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.579753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.579753 (E_RNA) where: Base-Base interactions energy: -87.455 where: short stacking energy: -57.934 Base-Backbone interact. energy: -0.151 local terms energy: -70.973734 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -155.820583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.820583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.820583 (E_RNA) where: Base-Base interactions energy: -88.535 where: short stacking energy: -56.743 Base-Backbone interact. energy: -2.061 local terms energy: -65.223753 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -101.429635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.429635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.429635 (E_RNA) where: Base-Base interactions energy: -38.482 where: short stacking energy: -36.331 Base-Backbone interact. energy: -0.224 local terms energy: -62.723089 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -358.350544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.350544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.350544 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.471 local terms energy: -111.943257 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -348.467663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.467663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.467663 (E_RNA) where: Base-Base interactions energy: -245.813 where: short stacking energy: -111.681 Base-Backbone interact. energy: -1.449 local terms energy: -101.205741 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -33.296 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -343.171674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.171674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171674 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.853 local terms energy: -109.437219 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -336.454363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.454363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.454363 (E_RNA) where: Base-Base interactions energy: -231.137 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.337 local terms energy: -104.980499 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -31.093 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -298.372591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.372591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.372591 (E_RNA) where: Base-Base interactions energy: -200.766 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.666 local terms energy: -96.940741 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -282.960450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.960450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.960450 (E_RNA) where: Base-Base interactions energy: -196.372 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.581 local terms energy: -86.007843 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -253.502225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.502225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.502225 (E_RNA) where: Base-Base interactions energy: -166.066 where: short stacking energy: -83.728 Base-Backbone interact. energy: -0.523 local terms energy: -86.913383 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -20.385 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: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -152.590474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.590474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.590474 (E_RNA) where: Base-Base interactions energy: -77.175 where: short stacking energy: -55.539 Base-Backbone interact. energy: -0.183 local terms energy: -75.232209 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -119.581880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.581880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.581880 (E_RNA) where: Base-Base interactions energy: -49.573 where: short stacking energy: -32.470 Base-Backbone interact. energy: -0.088 local terms energy: -69.920903 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -107.781477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.781477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.781477 (E_RNA) where: Base-Base interactions energy: -36.304 where: short stacking energy: -32.793 Base-Backbone interact. energy: -1.546 local terms energy: -69.931168 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -1.256 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -360.204208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.204208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.204208 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.625 local terms energy: -113.315911 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -350.799764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.799764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.799764 (E_RNA) where: Base-Base interactions energy: -237.885 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.005 local terms energy: -112.909672 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -340.930206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.930206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.930206 (E_RNA) where: Base-Base interactions energy: -231.554 where: short stacking energy: -112.062 Base-Backbone interact. energy: 0.203 local terms energy: -109.579743 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -29.845 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: 491 Temperature: 1.050000 Total energy: -344.695369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.695369 (E_RNA) where: Base-Base interactions energy: -231.787 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.254 local terms energy: -112.654845 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -274.446365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.446365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.446365 (E_RNA) where: Base-Base interactions energy: -184.091 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.163 local terms energy: -90.192353 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -290.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.524370 (E_RNA) where: Base-Base interactions energy: -199.055 where: short stacking energy: -88.033 Base-Backbone interact. energy: 1.211 local terms energy: -92.680472 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -225.512196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.512196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.512196 (E_RNA) where: Base-Base interactions energy: -148.318 where: short stacking energy: -66.204 Base-Backbone interact. energy: -2.000 local terms energy: -75.193790 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -155.494738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.494738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.494738 (E_RNA) where: Base-Base interactions energy: -75.712 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.859 local terms energy: -78.924400 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -17.278 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -117.637248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.637248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.637248 (E_RNA) where: Base-Base interactions energy: -40.335 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.224 local terms energy: -77.077777 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -2.410 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -107.864590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.864590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864590 (E_RNA) where: Base-Base interactions energy: -40.491 where: short stacking energy: -41.791 Base-Backbone interact. energy: -0.379 local terms energy: -66.994768 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -364.596149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.596149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.596149 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -117.057 Base-Backbone interact. energy: -1.417 local terms energy: -112.831257 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -353.339899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.339899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.339899 (E_RNA) where: Base-Base interactions energy: -247.456 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.694 local terms energy: -105.190236 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -353.321650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.321650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.321650 (E_RNA) where: Base-Base interactions energy: -241.420 where: short stacking energy: -109.489 Base-Backbone interact. energy: -1.247 local terms energy: -110.654217 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -341.097564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.097564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.097564 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -102.938 Base-Backbone interact. energy: -0.003 local terms energy: -105.854186 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -26.756 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: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -291.207934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.207934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.207934 (E_RNA) where: Base-Base interactions energy: -205.639 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.268 local terms energy: -85.300771 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -275.293782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.293782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.293782 (E_RNA) where: Base-Base interactions energy: -187.256 where: short stacking energy: -77.962 Base-Backbone interact. energy: 0.214 local terms energy: -88.251914 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -209.206485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.206485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.206485 (E_RNA) where: Base-Base interactions energy: -134.772 where: short stacking energy: -64.103 Base-Backbone interact. energy: -0.118 local terms energy: -74.316227 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -189.040430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.040430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.040430 (E_RNA) where: Base-Base interactions energy: -111.870 where: short stacking energy: -63.660 Base-Backbone interact. energy: -0.213 local terms energy: -76.957076 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -8.587 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: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -117.476147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.476147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.476147 (E_RNA) where: Base-Base interactions energy: -63.869 where: short stacking energy: -35.302 Base-Backbone interact. energy: -0.286 local terms energy: -53.321439 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -0.673 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -98.529779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.529779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.529779 (E_RNA) where: Base-Base interactions energy: -34.724 where: short stacking energy: -34.297 Base-Backbone interact. energy: -0.181 local terms energy: -63.624385 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -5.627 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: 493 Temperature: 0.900000 Total energy: -353.962729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.962729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.962729 (E_RNA) where: Base-Base interactions energy: -236.072 where: short stacking energy: -109.590 Base-Backbone interact. energy: -1.295 local terms energy: -116.595189 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -33.855 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: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -355.857779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.857779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.857779 (E_RNA) where: Base-Base interactions energy: -237.410 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.661 local terms energy: -117.787667 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -344.188971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.188971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.188971 (E_RNA) where: Base-Base interactions energy: -233.341 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.290 local terms energy: -110.558328 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -337.841874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.841874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.841874 (E_RNA) where: Base-Base interactions energy: -237.655 where: short stacking energy: -102.196 Base-Backbone interact. energy: -1.374 local terms energy: -98.813717 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -312.463585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.463585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.463585 (E_RNA) where: Base-Base interactions energy: -212.974 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.134 local terms energy: -99.355478 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -250.726777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.726777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.726777 (E_RNA) where: Base-Base interactions energy: -168.309 where: short stacking energy: -80.818 Base-Backbone interact. energy: -1.486 local terms energy: -80.932215 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -21.049 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -267.906421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.906421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.906421 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.258 local terms energy: -82.372113 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -166.065074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.065074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.065074 (E_RNA) where: Base-Base interactions energy: -86.455 where: short stacking energy: -51.811 Base-Backbone interact. energy: 0.190 local terms energy: -79.799959 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -119.120183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.120183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.120183 (E_RNA) where: Base-Base interactions energy: -45.591 where: short stacking energy: -45.991 Base-Backbone interact. energy: -0.236 local terms energy: -73.292414 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -7.018 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: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -101.234467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.234467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.234467 (E_RNA) where: Base-Base interactions energy: -39.638 where: short stacking energy: -36.520 Base-Backbone interact. energy: -1.473 local terms energy: -60.123300 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -17.083 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -353.991811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.991811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991811 (E_RNA) where: Base-Base interactions energy: -239.177 where: short stacking energy: -111.614 Base-Backbone interact. energy: -0.364 local terms energy: -114.450949 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -348.941368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.941368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.941368 (E_RNA) where: Base-Base interactions energy: -243.247 where: short stacking energy: -99.236 Base-Backbone interact. energy: -1.822 local terms energy: -103.871558 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -28.977 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: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -345.004335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.004335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.004335 (E_RNA) where: Base-Base interactions energy: -233.897 where: short stacking energy: -103.354 Base-Backbone interact. energy: -0.047 local terms energy: -111.060816 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -343.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.610185 (E_RNA) where: Base-Base interactions energy: -232.535 where: short stacking energy: -93.702 Base-Backbone interact. energy: -1.212 local terms energy: -109.862605 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -261.995250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.995250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.995250 (E_RNA) where: Base-Base interactions energy: -163.931 where: short stacking energy: -85.914 Base-Backbone interact. energy: 0.434 local terms energy: -98.498424 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -292.808916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.808916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.808916 (E_RNA) where: Base-Base interactions energy: -207.376 where: short stacking energy: -82.794 Base-Backbone interact. energy: -0.308 local terms energy: -85.124529 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -287.802474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.802474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.802474 (E_RNA) where: Base-Base interactions energy: -196.741 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.010 local terms energy: -91.052297 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -25.251 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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -158.213972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.213972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.213972 (E_RNA) where: Base-Base interactions energy: -78.671 where: short stacking energy: -48.398 Base-Backbone interact. energy: -0.475 local terms energy: -79.068588 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -121.613910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.613910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.613910 (E_RNA) where: Base-Base interactions energy: -54.660 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.187 local terms energy: -66.766767 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -101.267561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.267561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.267561 (E_RNA) where: Base-Base interactions energy: -46.545 where: short stacking energy: -34.803 Base-Backbone interact. energy: -0.167 local terms energy: -54.556015 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -358.418347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.418347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.418347 (E_RNA) where: Base-Base interactions energy: -245.714 where: short stacking energy: -110.244 Base-Backbone interact. energy: -0.294 local terms energy: -112.410604 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -353.404117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.404117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.404117 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -102.447 Base-Backbone interact. energy: -1.055 local terms energy: -110.494474 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -346.246381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.246381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.246381 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -110.834 Base-Backbone interact. energy: -3.230 local terms energy: -107.162858 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -15.609 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: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -333.429979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.429979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.429979 (E_RNA) where: Base-Base interactions energy: -224.855 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.747 local terms energy: -107.828041 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -258.501837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.501837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.501837 (E_RNA) where: Base-Base interactions energy: -161.767 where: short stacking energy: -79.598 Base-Backbone interact. energy: 1.162 local terms energy: -97.896661 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -10.488 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -295.538281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.538281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.538281 (E_RNA) where: Base-Base interactions energy: -204.583 where: short stacking energy: -89.988 Base-Backbone interact. energy: -0.494 local terms energy: -90.460955 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -277.423749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.423749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.423749 (E_RNA) where: Base-Base interactions energy: -198.777 where: short stacking energy: -82.876 Base-Backbone interact. energy: 0.190 local terms energy: -78.837056 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -19.484 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: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -119.088885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.088885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.088885 (E_RNA) where: Base-Base interactions energy: -41.459 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.687 local terms energy: -76.943246 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -161.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.463096 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.443 local terms energy: -70.702838 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -6.854 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: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -101.325090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.325090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.325090 (E_RNA) where: Base-Base interactions energy: -40.025 where: short stacking energy: -32.324 Base-Backbone interact. energy: -0.421 local terms energy: -60.879748 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -359.131493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.131493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.131493 (E_RNA) where: Base-Base interactions energy: -242.009 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.008 local terms energy: -117.114872 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -355.611000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.611000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.611000 (E_RNA) where: Base-Base interactions energy: -246.200 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.312 local terms energy: -109.098512 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -31.451 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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -348.369752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.369752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.369752 (E_RNA) where: Base-Base interactions energy: -239.690 where: short stacking energy: -104.814 Base-Backbone interact. energy: -0.474 local terms energy: -108.206347 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -332.322198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.322198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.322198 (E_RNA) where: Base-Base interactions energy: -227.329 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.970 local terms energy: -104.023194 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -301.607676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.607676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.607676 (E_RNA) where: Base-Base interactions energy: -209.066 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.261 local terms energy: -92.280625 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -259.515956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.515956 (E_RNA) where: Base-Base interactions energy: -160.000 where: short stacking energy: -81.477 Base-Backbone interact. energy: -0.059 local terms energy: -99.457235 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -280.652095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.652095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.652095 (E_RNA) where: Base-Base interactions energy: -194.722 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.171 local terms energy: -85.759346 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -115.958879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.958879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.958879 (E_RNA) where: Base-Base interactions energy: -43.516 where: short stacking energy: -43.516 Base-Backbone interact. energy: 0.491 local terms energy: -72.932998 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -114.676257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.676257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.676257 (E_RNA) where: Base-Base interactions energy: -44.800 where: short stacking energy: -35.195 Base-Backbone interact. energy: -0.174 local terms energy: -69.702208 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -106.737233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.737233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.737233 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -43.424 Base-Backbone interact. energy: -0.168 local terms energy: -60.875659 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: 2.073 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -362.291083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.291083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291083 (E_RNA) where: Base-Base interactions energy: -239.954 where: short stacking energy: -116.116 Base-Backbone interact. energy: -1.154 local terms energy: -121.183968 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -32.531 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -346.115808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.115808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.115808 (E_RNA) where: Base-Base interactions energy: -228.003 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.518 local terms energy: -117.594587 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -347.038273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.038273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.038273 (E_RNA) where: Base-Base interactions energy: -235.862 where: short stacking energy: -109.956 Base-Backbone interact. energy: -1.688 local terms energy: -109.487925 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -316.991607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.991607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.991607 (E_RNA) where: Base-Base interactions energy: -211.370 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.231 local terms energy: -105.390762 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -28.243 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: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -331.628205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.628205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.628205 (E_RNA) where: Base-Base interactions energy: -223.799 where: short stacking energy: -93.716 Base-Backbone interact. energy: -0.795 local terms energy: -107.033794 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -287.458190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.458190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.458190 (E_RNA) where: Base-Base interactions energy: -191.608 where: short stacking energy: -90.119 Base-Backbone interact. energy: -1.216 local terms energy: -94.633824 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -23.550 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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -234.835875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.835875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.835875 (E_RNA) where: Base-Base interactions energy: -148.160 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.328 local terms energy: -86.347707 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -142.733314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.733314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.733314 (E_RNA) where: Base-Base interactions energy: -68.241 where: short stacking energy: -42.925 Base-Backbone interact. energy: -0.191 local terms energy: -74.301277 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -121.211536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.211536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.211536 (E_RNA) where: Base-Base interactions energy: -57.826 where: short stacking energy: -42.934 Base-Backbone interact. energy: -0.115 local terms energy: -63.270344 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -113.583777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.583777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.583777 (E_RNA) where: Base-Base interactions energy: -44.509 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.370 local terms energy: -68.704726 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -361.358298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.358298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.358298 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -117.532 Base-Backbone interact. energy: 0.155 local terms energy: -119.532343 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -350.418759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.418759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.418759 (E_RNA) where: Base-Base interactions energy: -231.447 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.122 local terms energy: -118.848915 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -35.388 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -329.347500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.347500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.347500 (E_RNA) where: Base-Base interactions energy: -216.729 where: short stacking energy: -101.862 Base-Backbone interact. energy: 0.570 local terms energy: -113.188218 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -344.210479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.210479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.210479 (E_RNA) where: Base-Base interactions energy: -233.468 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.030 local terms energy: -110.712544 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.223 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -335.067629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.067629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.067629 (E_RNA) where: Base-Base interactions energy: -225.205 where: short stacking energy: -103.398 Base-Backbone interact. energy: -1.524 local terms energy: -108.338082 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -285.892479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.892479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.892479 (E_RNA) where: Base-Base interactions energy: -197.187 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.116 local terms energy: -88.590134 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -21.376 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -239.378130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.378130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.378130 (E_RNA) where: Base-Base interactions energy: -152.756 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.076 local terms energy: -86.546471 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -123.671758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.671758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.671758 (E_RNA) where: Base-Base interactions energy: -58.855 where: short stacking energy: -48.493 Base-Backbone interact. energy: -0.181 local terms energy: -64.636309 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -121.632786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.632786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.632786 (E_RNA) where: Base-Base interactions energy: -62.166 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.208 local terms energy: -59.259093 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -6.116 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -114.815242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.815242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.815242 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -44.387 Base-Backbone interact. energy: 0.428 local terms energy: -69.598739 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -360.380236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.380236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.380236 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -117.340 Base-Backbone interact. energy: -1.205 local terms energy: -115.363940 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -329.589789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.589789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.589789 (E_RNA) where: Base-Base interactions energy: -221.772 where: short stacking energy: -102.263 Base-Backbone interact. energy: 0.035 local terms energy: -107.852298 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -343.756887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.756887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.756887 (E_RNA) where: Base-Base interactions energy: -228.169 where: short stacking energy: -104.255 Base-Backbone interact. energy: -0.585 local terms energy: -115.002879 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -18.367 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: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -335.573728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.573728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.573728 (E_RNA) where: Base-Base interactions energy: -221.812 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.306 local terms energy: -113.456043 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -32.281 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: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -315.596190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.596190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.596190 (E_RNA) where: Base-Base interactions energy: -220.448 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.809 local terms energy: -94.338683 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -248.509612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.509612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.509612 (E_RNA) where: Base-Base interactions energy: -150.183 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.656 local terms energy: -97.669704 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -276.320995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.320995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.320995 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -82.275 Base-Backbone interact. energy: 0.792 local terms energy: -92.914759 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -119.571529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.571529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.571529 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.571 local terms energy: -74.316613 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -115.730474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.730474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.730474 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -36.895 Base-Backbone interact. energy: -0.698 local terms energy: -77.984019 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -109.812435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.812435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.812435 (E_RNA) where: Base-Base interactions energy: -43.236 where: short stacking energy: -38.065 Base-Backbone interact. energy: -0.127 local terms energy: -66.449261 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -9.595 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: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -337.436009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.436009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.436009 (E_RNA) where: Base-Base interactions energy: -226.567 where: short stacking energy: -101.518 Base-Backbone interact. energy: -0.334 local terms energy: -110.535123 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -343.848753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.848753 (E_RNA) where: Base-Base interactions energy: -230.735 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.813 local terms energy: -112.301038 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -335.747704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.747704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.747704 (E_RNA) where: Base-Base interactions energy: -234.029 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.732 local terms energy: -100.986483 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -350.915042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.915042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.915042 (E_RNA) where: Base-Base interactions energy: -235.688 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.985 local terms energy: -114.242333 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -313.901303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.901303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.901303 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.681 local terms energy: -90.644463 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -18.519 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: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -254.199342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.199342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.199342 (E_RNA) where: Base-Base interactions energy: -158.304 where: short stacking energy: -76.642 Base-Backbone interact. energy: -0.421 local terms energy: -95.474526 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -260.969354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.969354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.969354 (E_RNA) where: Base-Base interactions energy: -174.371 where: short stacking energy: -76.461 Base-Backbone interact. energy: -0.310 local terms energy: -86.288445 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -17.770 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: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -113.779958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.779958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.779958 (E_RNA) where: Base-Base interactions energy: -43.854 where: short stacking energy: -44.527 Base-Backbone interact. energy: -1.112 local terms energy: -68.814645 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -115.060685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.060685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.060685 (E_RNA) where: Base-Base interactions energy: -47.385 where: short stacking energy: -35.770 Base-Backbone interact. energy: 1.517 local terms energy: -69.193163 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -121.070205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.070205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.070205 (E_RNA) where: Base-Base interactions energy: -49.098 where: short stacking energy: -47.197 Base-Backbone interact. energy: -0.916 local terms energy: -71.056444 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -330.330161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.330161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.330161 (E_RNA) where: Base-Base interactions energy: -223.788 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.274 local terms energy: -106.268879 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -345.375375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.375375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.375375 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.153 local terms energy: -102.496121 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -33.324 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -336.610888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.610888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.610888 (E_RNA) where: Base-Base interactions energy: -240.178 where: short stacking energy: -88.223 Base-Backbone interact. energy: 0.987 local terms energy: -97.419585 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -21.604 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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -336.955147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.955147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.955147 (E_RNA) where: Base-Base interactions energy: -234.960 where: short stacking energy: -94.543 Base-Backbone interact. energy: 0.223 local terms energy: -102.217727 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -29.851 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: 501 Temperature: 1.100000 Total energy: -342.994395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.994395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.994395 (E_RNA) where: Base-Base interactions energy: -245.387 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.177 local terms energy: -97.429866 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -292.875164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.875164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.875164 (E_RNA) where: Base-Base interactions energy: -202.759 where: short stacking energy: -83.842 Base-Backbone interact. energy: -0.400 local terms energy: -89.716139 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -20.853 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: 501 Temperature: 1.200000 Total energy: -246.805022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.805022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.805022 (E_RNA) where: Base-Base interactions energy: -161.945 where: short stacking energy: -77.383 Base-Backbone interact. energy: -0.011 local terms energy: -84.848961 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -20.484 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: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -111.846404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.846404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.846404 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.132 local terms energy: -61.797825 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -136.111390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.111390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.111390 (E_RNA) where: Base-Base interactions energy: -59.641 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.269 local terms energy: -76.201983 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -8.583 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: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -109.898428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.898428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.898428 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.748 local terms energy: -64.182297 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -4.236 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13474161 moves confirmed later: 14400284 all moves confirmed: 27874445 percent of confirmed moves: 3.484306 current total energy: -319.225985 recalc. total energy: -319.225985 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 29028764 moves confirmed later: 34923321 all moves confirmed: 63952085 percent of confirmed moves: 7.994011 current total energy: -308.403602 recalc. total energy: -308.403602 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15542211 moves confirmed later: 17102518 all moves confirmed: 32644729 percent of confirmed moves: 4.080591 current total energy: -315.173249 recalc. total energy: -315.173249 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15710580 moves confirmed later: 17393427 all moves confirmed: 33104007 percent of confirmed moves: 4.138001 current total energy: -310.327651 recalc. total energy: -310.327651 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 30636827 moves confirmed later: 37071644 all moves confirmed: 67708471 percent of confirmed moves: 8.463559 current total energy: -258.522962 recalc. total energy: -258.522962 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17524324 moves confirmed later: 19731276 all moves confirmed: 37255600 percent of confirmed moves: 4.656950 current total energy: -286.202731 recalc. total energy: -286.202731 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17928786 moves confirmed later: 20475657 all moves confirmed: 38404443 percent of confirmed moves: 4.800555 current total energy: -158.496398 recalc. total energy: -158.496398 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 35372055 moves confirmed later: 43296167 all moves confirmed: 78668222 percent of confirmed moves: 9.833528 current total energy: -80.494843 recalc. total energy: -80.494843 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 20106017 moves confirmed later: 23324683 all moves confirmed: 43430700 percent of confirmed moves: 5.428838 current total energy: -84.942554 recalc. total energy: -84.942554 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 31276508 moves confirmed later: 37908300 all moves confirmed: 69184808 percent of confirmed moves: 8.648101 current total energy: -91.631659 recalc. total energy: -91.631659 out arg RESULTS//1/student-08d3aa0f_01 Time of doing 8000000 iterations: 3697.801 seconds